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

• ChemBase ID: 484139
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1cccc2c1ccnc2)C(=O)O)C
• InChI: InChI=1S/C19H18N2O4S/c1-12(2)21-26(24,25)16-9-14(8-15(10-16)19(22)23)17-5-3-4-13-11-20-7-6-18(13)17/h3-12,21H,1-2H3,(H,22,23)
• InChIKey: HSKWGGRSXAVFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6417654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0337768
• LogD (pH = 7.4): -0.5229856
• Log P: 1.6605973
• Molar Refractivity: 98.9657 cm^3
• Polarizability: 41.00377 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: 3.61
• LOG S: -4.98
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4