3-(4-phenyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 406753
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: S(=O)(=O)(c1cc(n2cc(nc2)c2ccccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)n1cnc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O4S/c1-13(2)21-27(25,26)17-9-15(19(23)24)8-16(10-17)22-11-18(20-12-22)14-6-4-3-5-7-14/h3-13,21H,1-2H3,(H,23,24)
• InChIKey: JYTKETCEVKGCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-imidazol-1-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-5-(4-phenylimidazol-1-yl)benzoic acid
• Synonyms: 3-[(isopropylamino)sulfonyl]-5-(4-phenyl-1H-imidazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6310782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5192666
• LogD (pH = 7.4): 0.01847711
• Log P: 1.729836
• Molar Refractivity: 112.2488 cm^3
• Polarizability: 41.48301 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.45
• LOG S: -4.96
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 5