3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide
PubChem CID: 448662
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| Compound Synonyms | 765317-72-4, PTP1B-IN-4, 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide, 3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]-6-benzofuransulfonamide, FRJ, CHEMBL1232829, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide, 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-(Thiazol-2-Ylsulfamoyl)-Phenyl)-Amide, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-((1,3-thiazol-2-yl)sulfamoyl)phenyl)-1-benzofuran-6-sulfonamide, PTP Inhibitor XXII, 1t4j, Protein Tyrosine Phosphatase 1B Inhibitor, PTP1B Inhibitor inhibitor, SCHEMBL15637973, EX-A6682, QFB31772, BDBM50341989, AKOS022177506, DB03311, DA-67013, HY-15756, CS-0008573, NS00073058, G13539, Q27094249, 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid-(4-(thiazol-2-ylsulfamyl)-phenyl)-amide, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)benzofuran-6-sulfonamide, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-(N-thiazol-2-ylsulfamoyl)phenyl)benzofuran-6-sulfonamide, 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide, PTP1B Inhibitor, sc-222227, SKI-606, BOSUTINIB, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]-6-Benzofuransulfonamide |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide |
| Prediction Hob | 0.0 |
| Target Id | NPT178, NPT206 |
| Xlogp | 5.9 |
| Molecular Formula | C26H19Br2N3O7S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXKBTDJJEQQEGE-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.752 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.916 |
| Compound Name | 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.873 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.875 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 741.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.054526492682927 |
| Inchi | InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31) |
| Smiles | CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients