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

• ChemBase ID: 673494
• Molecular Formular: C19H18N2O5S
• Molecular Mass: 386.42162
• Monoisotopic Mass: 386.09364269
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cccc2c1ccnc2)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c1-26-8-7-21-27(24,25)16-10-14(9-15(11-16)19(22)23)17-4-2-3-13-12-20-6-5-18(13)17/h2-6,9-12,21H,7-8H2,1H3,(H,22,23)
• InChIKey: GSAMJDQOTMKPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(isoquinolin-5-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 3-isoquinolin-5-yl-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6418142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21344289
• LogD (pH = 7.4): -1.3433276
• Log P: 0.8402553
• Molar Refractivity: 100.8418 cm^3
• Polarizability: 41.69112 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.74
• LOG S: -4.36
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 6