3-(cyclopropylsulfamoyl)-5-(isoquinolin-5-yl)benzoic acid

• ChemBase ID: 695887
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H16N2O4S/c22-19(23)14-8-13(9-16(10-14)26(24,25)21-15-4-5-15)17-3-1-2-12-11-20-7-6-18(12)17/h1-3,6-11,15,21H,4-5H2,(H,22,23)
• InChIKey: WTHRGSXFUYSVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-5-(isoquinolin-5-yl)benzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-5-(isoquinolin-5-yl)benzoic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]-5-isoquinolin-5-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.6417558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72595334
• LogD (pH = 7.4): -0.83080983
• Log P: 1.3527756
• Molar Refractivity: 97.0095 cm^3
• Polarizability: 40.272213 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -4.53
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4