UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzenesulfonamide 4-bromo-N-methyl-N-[2-(4-methylp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 3.33 -10.85 0 6 0 61 390.303 4 ↓

Analogs

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Popular Name: 4-methyl-N-[(1S)-3-methyl-1-(4-methylpiperazine-1-carbonyl)butyl]benzenesulfonamide 4-methyl-N-[(1S)-3-methyl-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 3.72 -11.57 1 6 0 70 367.515 6 ↓
Mid Mid (pH 6-8) 2.34 6.07 -53.62 2 6 1 71 368.523 6 ↓

Analogs

16575259
16575259
16575425
16575425
16681662
16681662

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Popular Name: 5-chloro-N-[2-(4-ethylpiperazin-1-yl)-2-oxo-ethyl]-2-methoxy-N-methyl-benzenesulfonamide 5-chloro-N-[2-(4-ethylpiperazin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.53 3.87 -20.41 0 7 0 70 389.905 6 ↓

Analogs

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Popular Name: 5-chloro-N-[(1R)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-2-methoxy-benzenesulfonamide 5-chloro-N-[(1R)-2-(4-ethylpiper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 2.23 -16.92 1 7 0 79 389.905 6 ↓

Analogs

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Popular Name: 5-chloro-N-[(1S)-2-(4-ethylpiperazin-1-yl)-1-methyl-2-oxo-ethyl]-2-methoxy-benzenesulfonamide 5-chloro-N-[(1S)-2-(4-ethylpiper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 2.36 -12.23 1 7 0 79 389.905 6 ↓

Analogs

6593950
6593950

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Popular Name: 4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzenesulfonamide 4-fluoro-N-methyl-N-[2-(4-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

15864227
15864227

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Popular Name: N-ethyl-2,4,6-trimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-ethyl-2,4,6-trimethyl-N-(2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 5.44 -57.26 2 6 1 74 354.496 5 ↓
Mid Mid (pH 6-8) 1.48 4.07 -11.5 1 6 0 70 353.488 5 ↓

Analogs

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Popular Name: N-ethyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-ethyl-3,4-dimethyl-N-(2-oxo-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 4.8 -61.65 2 6 1 74 340.469 5 ↓
Mid Mid (pH 6-8) 1.10 3.43 -18.03 1 6 0 70 339.461 5 ↓

Analogs

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Popular Name: N-ethyl-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-ethyl-2-methyl-N-(2-oxo-2-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.67 3.95 -55.45 2 6 1 74 326.442 5 ↓
Mid Mid (pH 6-8) 0.67 2.56 -11.74 1 6 0 70 325.434 5 ↓

Analogs

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Popular Name: N-butyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-butyl-N-(2-oxo-2-piperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.34 5.09 -61.74 2 6 1 74 340.469 7 ↓
Mid Mid (pH 6-8) 1.34 3.72 -17.83 1 6 0 70 339.461 7 ↓

Analogs

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Popular Name: N-butyl-2,5-dimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-butyl-2,5-dimethyl-N-(2-oxo-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 6.67 -63.59 2 6 1 74 368.523 7 ↓
Mid Mid (pH 6-8) 2.16 5.3 -20.17 1 6 0 70 367.515 7 ↓

Analogs

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Popular Name: N-butyl-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-butyl-2-methyl-N-(2-oxo-2-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 5.47 -55.51 2 6 1 74 354.496 7 ↓
Mid Mid (pH 6-8) 1.74 4.09 -11.45 1 6 0 70 353.488 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide N-butyl-2,4,5-trimethyl-N-(2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 6.74 -56.04 2 6 1 74 382.55 7 ↓
Mid Mid (pH 6-8) 2.54 5.35 -11.92 1 6 0 70 381.542 7 ↓

Analogs

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Popular Name: 2-fluoro-N-[(1S)-2-methyl-1-(4-methylpiperazine-1-carbonyl)propyl]benzenesulfonamide 2-fluoro-N-[(1S)-2-methyl-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 2.49 -17.9 1 6 0 70 357.451 5 ↓
Mid Mid (pH 6-8) 1.47 4.66 -51.94 2 6 1 71 358.459 5 ↓

Analogs

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Popular Name: 2-fluoro-N-[(1R)-2-methyl-1-(4-methylpiperazine-1-carbonyl)propyl]benzenesulfonamide 2-fluoro-N-[(1R)-2-methyl-1-(4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 1.77 -12.9 1 6 0 70 357.451 5 ↓
Mid Mid (pH 6-8) 1.47 4.64 -49.03 2 6 1 71 358.459 5 ↓

Analogs

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Popular Name: N-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-3-(trifluoromethyl)benzenesulfonamide N-[2-(4-methylpiperazin-1-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.12 3.95 -55.87 2 6 1 71 366.385 5 ↓
Mid Mid (pH 6-8) 1.12 1.61 -16.06 1 6 0 70 365.377 5 ↓

Analogs

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Popular Name: N-[(1S)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzenesulfonamide N-[(1S)-1-methyl-2-(4-methylpipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 1.01 -12.87 1 6 0 70 311.407 4 ↓
Mid Mid (pH 6-8) 0.58 3.37 -53.29 2 6 1 71 312.415 4 ↓

Analogs

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Popular Name: N-[(1R)-1-methyl-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]benzenesulfonamide N-[(1R)-1-methyl-2-(4-methylpipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.58 0.98 -14.03 1 6 0 70 311.407 4 ↓
Mid Mid (pH 6-8) 0.58 3.33 -51.74 2 6 1 71 312.415 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-isobutylpiperazine-1-carbonyl)-3-methyl-butyl]-4-methyl-benzenesulfonamide N-[(1S)-1-(4-isobutylpiperazine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 8.46 -53.43 2 6 1 71 410.604 8 ↓
Mid Mid (pH 6-8) 3.46 6.49 -11.81 1 6 0 70 409.596 8 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-isobutylpiperazine-1-carbonyl)-3-methyl-butyl]-4-methyl-benzenesulfonamide N-[(1R)-1-(4-isobutylpiperazine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 8.49 -55.13 2 6 1 71 410.604 8 ↓
Mid Mid (pH 6-8) 3.46 6.57 -15.46 1 6 0 70 409.596 8 ↓

Analogs

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Popular Name: N-[2-(4-isobutylpiperazin-1-yl)-2-oxo-ethyl]-3-(trifluoromethyl)benzenesulfonamide N-[2-(4-isobutylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 6.04 -55.52 2 6 1 71 408.466 7 ↓
Mid Mid (pH 6-8) 2.24 4.12 -15.62 1 6 0 70 407.458 7 ↓

Analogs

49126508
49126508

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Popular Name: 3,5-dimethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3,5-dimethyl-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.48 0.72 -14.01 2 6 0 79 311.407 4 ↓
Mid Mid (pH 6-8) 0.48 2.01 -57.15 3 6 1 83 312.415 4 ↓

Analogs

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Popular Name: 3,4-difluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3,4-difluoro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.09 -0.48 -13.43 2 6 0 79 319.333 4 ↓
Mid Mid (pH 6-8) -0.09 0.81 -56.48 3 6 1 83 320.341 4 ↓

Analogs

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Popular Name: 3,4-dichloro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3,4-dichloro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 0.38 -12.43 2 6 0 79 352.243 4 ↓
Mid Mid (pH 6-8) 0.94 1.67 -55.52 3 6 1 83 353.251 4 ↓

Analogs

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Popular Name: 2,5-difluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,5-difluoro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.09 -0.77 -13.55 2 6 0 79 319.333 4 ↓
Mid Mid (pH 6-8) -0.09 0.51 -56.85 3 6 1 83 320.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 4-fluoro-2-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 0.37 -12.54 2 6 0 79 315.37 4 ↓
Mid Mid (pH 6-8) 0.19 1.66 -55.48 3 6 1 83 316.378 4 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,5-dichloro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 -0.07 -12.06 2 6 0 79 352.243 4 ↓
Hi High (pH 8-9.5) 0.94 0.1 -45.99 1 6 -1 81 351.235 4 ↓
Mid Mid (pH 6-8) 0.94 1.22 -55.67 3 6 1 83 353.251 4 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 5-fluoro-2-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 0.37 -13.19 2 6 0 79 315.37 4 ↓
Mid Mid (pH 6-8) 0.19 1.66 -55.24 3 6 1 83 316.378 4 ↓

Analogs

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Popular Name: 3-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3-fluoro-N-(2-oxo-2-piperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.21 -0.53 -15.73 2 6 0 79 301.343 4 ↓
Mid Mid (pH 6-8) -0.21 0.76 -60.02 3 6 1 83 302.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-fluoro-N-(2-oxo-2-piperazin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.23 -0.84 -13.71 2 6 0 79 301.343 4 ↓
Mid Mid (pH 6-8) -0.23 0.44 -55.31 3 6 1 83 302.351 4 ↓

Analogs

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Popular Name: 2,4-difluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,4-difluoro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.09 -0.77 -11.81 2 6 0 79 319.333 4 ↓
Mid Mid (pH 6-8) -0.09 0.51 -54.2 3 6 1 83 320.341 4 ↓

Analogs

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Popular Name: 3-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3-chloro-2-fluoro-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.40 -0.34 -12.56 2 6 0 79 335.788 4 ↓
Hi High (pH 8-9.5) 0.40 -0.43 -50.92 1 6 -1 81 334.78 4 ↓
Mid Mid (pH 6-8) 0.40 0.94 -53.24 3 6 1 83 336.796 4 ↓

Analogs

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Popular Name: 3-chloro-4-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3-chloro-4-fluoro-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 -0.03 -12.93 2 6 0 79 335.788 4 ↓
Mid Mid (pH 6-8) 0.42 1.26 -55.9 3 6 1 83 336.796 4 ↓

Analogs

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Popular Name: 2,3-dichloro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,3-dichloro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.91 -0.13 -11.68 2 6 0 79 352.243 4 ↓
Hi High (pH 8-9.5) 0.91 0.04 -47.69 1 6 -1 81 351.235 4 ↓
Mid Mid (pH 6-8) 0.91 1.16 -52.94 3 6 1 83 353.251 4 ↓

Analogs

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Popular Name: 3,5-difluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3,5-difluoro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.09 -0.47 -12.74 2 6 0 79 319.333 4 ↓
Mid Mid (pH 6-8) -0.09 0.83 -56.5 3 6 1 83 320.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-dichloro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,6-dichloro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.91 0.65 -13.94 2 6 0 79 352.243 4 ↓
Hi High (pH 8-9.5) 0.91 0.33 -49.77 1 6 -1 81 351.235 4 ↓
Mid Mid (pH 6-8) 0.91 1.94 -56.08 3 6 1 83 353.251 4 ↓

Analogs

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Popular Name: 2-methoxy-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-methoxy-N-(2-oxo-2-piperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.34 -0.79 -16.54 2 7 0 88 313.379 5 ↓
Mid Mid (pH 6-8) -0.34 0.49 -61.15 3 7 1 92 314.387 5 ↓

Analogs

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Popular Name: 2,6-difluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2,6-difluoro-N-(2-oxo-2-piperazi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.12 -0.34 -16.59 2 6 0 79 319.333 4 ↓
Hi High (pH 8-9.5) -0.12 -0.72 -56.14 1 6 -1 81 318.325 4 ↓
Mid Mid (pH 6-8) -0.12 0.96 -58.62 3 6 1 83 320.341 4 ↓

Analogs

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Popular Name: 4-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 4-chloro-2-fluoro-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 -0.32 -11.54 2 6 0 79 335.788 4 ↓
Mid Mid (pH 6-8) 0.42 0.96 -53.92 3 6 1 83 336.796 4 ↓

Analogs

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Popular Name: 4-bromo-3-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 4-bromo-3-methyl-N-(2-oxo-2-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 0.58 -13.29 2 6 0 79 376.276 4 ↓
Mid Mid (pH 6-8) 0.84 1.88 -56.98 3 6 1 83 377.284 4 ↓

Analogs

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Popular Name: 5-bromo-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 5-bromo-2-methyl-N-(2-oxo-2-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 0.93 -12.62 2 6 0 79 376.276 4 ↓
Mid Mid (pH 6-8) 0.84 2.22 -54.79 3 6 1 83 377.284 4 ↓

Analogs

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Popular Name: 2-chloro-4-fluoro-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-chloro-4-fluoro-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.42 -0.52 -10.86 2 6 0 79 335.788 4 ↓
Mid Mid (pH 6-8) 0.42 0.77 -53.78 3 6 1 83 336.796 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-bromo-4-methyl-N-(2-oxo-2-pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 0.82 -13.94 2 6 0 79 376.276 4 ↓
Mid Mid (pH 6-8) 0.84 2.11 -56.27 3 6 1 83 377.284 4 ↓

Analogs

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Popular Name: 4-ethyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 4-ethyl-N-(2-oxo-2-piperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 0.84 -13.86 2 6 0 79 311.407 5 ↓
Mid Mid (pH 6-8) 0.57 2.13 -57.07 3 6 1 83 312.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-chloro-4-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 0.08 -12.32 2 6 0 79 331.825 4 ↓
Mid Mid (pH 6-8) 0.71 1.37 -54.51 3 6 1 83 332.833 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-iodo-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 4-iodo-N-(2-oxo-2-piperazin-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 0.5 -13.2 2 6 0 79 409.249 4 ↓
Mid Mid (pH 6-8) 0.74 1.79 -56.91 3 6 1 83 410.257 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 5-chloro-2-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.71 0.82 -12.74 2 6 0 79 331.825 4 ↓
Mid Mid (pH 6-8) 0.71 2.12 -54.82 3 6 1 83 332.833 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 2-fluoro-5-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 -0.17 -13.39 2 6 0 79 315.37 4 ↓
Mid Mid (pH 6-8) 0.19 1.11 -55.17 3 6 1 83 316.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3-fluoro-4-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 0.11 -13.17 2 6 0 79 315.37 4 ↓
Mid Mid (pH 6-8) 0.19 1.4 -55.45 3 6 1 83 316.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-methyl-N-(2-oxo-2-piperazin-1-yl-ethyl)benzenesulfonamide 3-chloro-2-methyl-N-(2-oxo-2-pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 0.64 -12.95 2 6 0 79 331.825 4 ↓
Mid Mid (pH 6-8) 0.68 1.94 -55.88 3 6 1 83 332.833 4 ↓

Parameters Provided:

ring.id = 4496
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 4496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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