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

• ChemBase ID: 863045
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc3c(nc2)cccc3)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H18N2O4S/c1-12(2)21-26(24,25)17-9-14(8-15(10-17)19(22)23)16-7-13-5-3-4-6-18(13)20-11-16/h3-12,21H,1-2H3,(H,22,23)
• InChIKey: AZDKVBZGZPFQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)sulfamoyl]-5-(quinolin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(isopropylsulfamoyl)-5-(quinolin-3-yl)benzoic acid
• Synonyms: 3-[(isopropylamino)sulfonyl]-5-quinolin-3-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4992192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2145809
• LogD (pH = 7.4): -0.27247226
• Log P: 2.264474
• Molar Refractivity: 98.5937 cm^3
• Polarizability: 41.009792 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.62
• LOG S: -4.99
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4