3-(3-acetamidophenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 572764
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(NC(=O)C)ccc1)NC(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C18H20N2O5S/c1-11(2)20-26(24,25)17-9-14(7-15(10-17)18(22)23)13-5-4-6-16(8-13)19-12(3)21/h4-11,20H,1-3H3,(H,19,21)(H,22,23)
• InChIKey: BXUXVSHSSRIHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetamidophenyl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(3-acetamidophenyl)-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3'-(acetylamino)-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6677423
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28887948
• LogD (pH = 7.4): -1.2000613
• Log P: 2.1188543
• Molar Refractivity: 99.5354 cm^3
• Polarizability: 39.28582 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.73
• LOG S: -4.28
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5