| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 11 | Yes |
Popular Name: Sulfanilamide Sulfanilamide
10103-15-8 (hydrochloride salt)
4-(Bis(2-bromoethyl)amino)benzenesulfonamide
4-14-00-02658 (Beilstein Handbook Reference)
4-[bis(2-bromoethyl)amino]benzenesulfonamide
63-74-1; AVC (TN); D08543; Streptocid (TN); Sulfamine; Sulfanilamide (INN)
63-74-1; C07458; Prontosil album; Sulfamine; Sulfanilamide
63-74-1; Prestwick_36; Sulfanilamide
aromatic/heteroaromatic sulfonamide 2
Benzenesulfonamide, 4-(bis(2-bromoethyl)amino)-
Benzenesulfonamide, 4-(bis(2-bromoethyl)amino)- (9CI)
Benzenesulfonamide, 4-amino- (9CI)
Benzenesulfonamide, 4-[bis(2-bromoethyl)amino]-
BENZENESULFONIC ACID,4-AMINO,AMIDE SULFANILAMIDE
EPA Pesticide Chemical Code 077902
InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10
N(sup 4),N(sup 4)-Bis(2-bromoethyl)sulfanilamide
N(sup4),N(sup4)-Bis(2-bromoethyl)sulfanilamide
N4,N4-Bis(2-bromoethyl)sulfanilamide
Sulfanilamide [for Biochemical Research]
Sulfanilamide [for Diazotization Titration]
Sulfanilamide, N(sup 4),N(sup 4)-bis(2-bromoethyl)-
Sulfanilamide, N(sup4),N(sup4)-bis(2-bromoethyl)-
Sulfanilamide, N4,N4-bis(2-bromoethyl)-
| 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) | -0.29 | -2.67 | -10.63 | 4 | 4 | 0 | 86 | 172.209 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.04e+01 g/l | DrugBank-approved |
| Mp [°C] | 163 - 167 | Acros Organics |
| Melting_Point | 163-168? | Alfa-Aesar |
| Melting_Point | 163-168° | Alfa-Aesar |
| MP | 165 - 167 | Enamine Building Blocks |
| MP | 165-167° | Oakwood Chemical |
| MP | 165...167 | Enamine Building Blocks |
| MP | 166 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 99% | Fluorochem |
| Therapy | antibacterial | SMDC Iconix |
| Target | Antifection | Selleck Chemicals |
| Patent Database Links | EP0887340; EP1408090; EP1537858; EP1538164; EP1634584; EP1717247; EP1767534; GB2155331; GB2368843; US2002037997; US2002165236; US2003105066; US2003119876; US2003236220; US2004053925; US2004077691; US2004143020; US2004229910; US2005020684; US2005176683; US | ChEBI |
| UniProt Database Links | FOLE_YEAST | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_6832 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH-1-A | Carbonic Anhydrase (cluster #1 Of 2), Archaea | Archaea | 3930 | 0.69 | Binding ≤ 10μM |
| CYNT-1-B | Carbonic Anhydrase (cluster #1 Of 3), Bacterial | Bacteria | 454 | 0.81 | Binding ≤ 10μM |
| P96878-1-B | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial | Bacteria | 7110 | 0.66 | Binding ≤ 10μM |
| Y1284-1-B | Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial | Bacteria | 9840 | 0.64 | Binding ≤ 10μM |
| B5SU02-2-E | Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic | Eukaryotes | 364 | 0.82 | Binding ≤ 10μM |
| C0IX24-1-E | Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 300 | 0.83 | Binding ≤ 10μM |
| CAH12-1-E | Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic | Eukaryotes | 37 | 0.95 | Binding ≤ 10μM |
| CAH13-1-E | Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic | Eukaryotes | 32 | 0.95 | Binding ≤ 10μM |
| CAH14-1-E | Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic | Eukaryotes | 5400 | 0.67 | Binding ≤ 10μM |
| CAH15-2-E | Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 9610 | 0.64 | Binding ≤ 10μM |
| CAH2-6-E | Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic | Eukaryotes | 300 | 0.83 | Binding ≤ 10μM |
| CAH3-2-E | Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic | Eukaryotes | 988 | 0.76 | Binding ≤ 10μM |
| CAH4-1-E | Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic | Eukaryotes | 3000 | 0.70 | Binding ≤ 10μM |
| CAH5A-1-E | Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic | Eukaryotes | 1360 | 0.75 | Binding ≤ 10μM |
| CAH5B-1-E | Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic | Eukaryotes | 3650 | 0.69 | Binding ≤ 10μM |
| CAH6-7-E | Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic | Eukaryotes | 941 | 0.77 | Binding ≤ 10μM |
| CAH7-1-E | Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic | Eukaryotes | 70 | 0.91 | Binding ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic | Eukaryotes | 294 | 0.83 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic | Eukaryotes | 300 | 0.83 | Functional ≤ 10μM |
| CAH9-2-E | Carbonic Anhydrase IX (cluster #2 Of 2), Eukaryotic | Eukaryotes | 294 | 0.83 | Functional ≤ 10μM |
| Q3I4V7-3-F | Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal | Fungi | 770 | 0.78 | Binding ≤ 10μM |
| Q5AJ71-1-F | Carbonic Anhydrase (cluster #1 Of 4), Fungal | Fungi | 7630 | 0.65 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 364 | 0.82 | Binding ≤ 1μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 300 | 0.83 | Binding ≤ 1μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 240 | 0.84 | Binding ≤ 1μM |
| CAH_METTE | P40881 | Carbonic Anhydrase, Mette | 250 | 0.84 | Binding ≤ 1μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 431 | 0.81 | Binding ≤ 1μM |
| Q3I4V7_CRYNV | Q3I4V7 | Carbonic Anhydrase 2, Crynv | 770 | 0.78 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 240 | 0.84 | Binding ≤ 1μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 988 | 0.76 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 238 | 0.84 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 941 | 0.77 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 70 | 0.91 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 37 | 0.95 | Binding ≤ 1μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 32 | 0.95 | Binding ≤ 1μM |
| CAH13_HUMAN | Q8N1Q1 | Carbonic Anhydrase XIII, Human | 32 | 0.95 | Binding ≤ 1μM |
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 364 | 0.82 | Binding ≤ 10μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 240 | 0.84 | Binding ≤ 10μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 300 | 0.83 | Binding ≤ 10μM |
| CAH_METTE | P40881 | Carbonic Anhydrase, Mette | 250 | 0.84 | Binding ≤ 10μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 431 | 0.81 | Binding ≤ 10μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 9610 | 0.64 | Binding ≤ 10μM |
| Q3I4V7_CRYNV | Q3I4V7 | Carbonic Anhydrase 2, Crynv | 770 | 0.78 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 240 | 0.84 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 988 | 0.76 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 3000 | 0.70 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 3000 | 0.70 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 238 | 0.84 | Binding ≤ 10μM |
| CAH5A_MOUSE | P23589 | Carbonic Anhydrase VA, Mouse | 1360 | 0.75 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 3650 | 0.69 | Binding ≤ 10μM |
| CAH5B_MOUSE | Q9QZA0 | Carbonic Anhydrase VB, Mouse | 1360 | 0.75 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 941 | 0.77 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 70 | 0.91 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 37 | 0.95 | Binding ≤ 10μM |
| CAH13_HUMAN | Q8N1Q1 | Carbonic Anhydrase XIII, Human | 32 | 0.95 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 32 | 0.95 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 5400 | 0.67 | Binding ≤ 10μM |
| P96878_MYCTU | P96878 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu | 6240 | 0.66 | Binding ≤ 10μM |
| Y1284_MYCTU | P64797 | Uncharacterized Protein Rv1284/MT1322, Myctu | 9230 | 0.64 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 300 | 0.83 | Functional ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 294 | 0.83 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acetylation |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.