3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide

• ChemBase ID: 2008
• Molecular Formular: C23H18Br2N2O7S2
• Molecular Mass: 658.33622
• Monoisotopic Mass: 655.89221693
• SMILES: CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
• InChIKey: VSYGXLAJQDAWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
• IUPAC Traditional name: 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide
• Synonyms: 3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid (4-Sulfamoyl-Phenyl)-Amide

Database IDs

• PubChem SID: 160965463; 46507470
• PubChem CID: 448661

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.1077356
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.1065345
• LogD (pH = 7.4): 2.4850063
• Log P: 4.641442
• Molar Refractivity: 141.3649 cm^3
• Polarizability: 56.51983 Å^3
• Polar Surface Area: 156.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.7
• LOG S: -4.68
• Solubility (Water): 1.37e-02 g/l

DETAILS

DrugBank - DB02259

Drug information: experimental