3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide

• ChemBase ID: 3001
• Molecular Formular: C26H19Br2N3O7S3
• Molecular Mass: 741.44796
• Monoisotopic Mass: 738.87518696
• SMILES: CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
• Canonical SMILES: CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
• 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)
• InChIKey: SXKBTDJJEQQEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide
• IUPAC Traditional name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}-1-benzofuran-6-sulfonamide
• Synonyms: 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid [4-(Thiazol-2-Ylsulfamoyl)-Phenyl]-Amide

Database IDs

• PubChem SID: 46504995; 160966448
• PubChem CID: 448662

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9988804
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.1343246
• LogD (pH = 7.4): 2.8905785
• Log P: 5.8661194
• Molar Refractivity: 160.7209 cm^3
• Polarizability: 63.934383 Å^3
• Polar Surface Area: 155.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.08
• LOG S: -5.05
• Solubility (Water): 6.55e-03 g/l

DETAILS

DrugBank - DB03311

Drug information: experimental