3-[4-(2-carboxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 606577
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CCC(=O)O)NC(C)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C19H21NO6S/c1-12(2)20-27(25,26)17-10-15(9-16(11-17)19(23)24)14-6-3-13(4-7-14)5-8-18(21)22/h3-4,6-7,9-12,20H,5,8H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RMADDITYLPSOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[4-(2-carboxyethyl)phenyl]-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 4'-(2-carboxyethyl)-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.543089
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.03374948
• LogD (pH = 7.4): -3.2449214
• Log P: 2.963461
• Molar Refractivity: 100.581 cm^3
• Polarizability: 40.4496 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.49
• LOG S: -4.64
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 7