N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dimethylsulfamoyl)benzamide

• ChemBase ID: 192464
• Molecular Formular: C29H31N3O7S
• Molecular Mass: 565.63734
• Monoisotopic Mass: 565.18827135
• SMILES: S(=O)(=O)(c1ccc(C(=O)Nc2c(Cc3c4cc(c(cc4ccn3)OC)OC)cc(c(c2)OC)OC)cc1)N(C)C
• Canonical SMILES: COc1cc(NC(=O)c2ccc(cc2)S(=O)(=O)N(C)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C29H31N3O7S/c1-32(2)40(34,35)21-9-7-18(8-10-21)29(33)31-23-17-28(39-6)26(37-4)15-20(23)13-24-22-16-27(38-5)25(36-3)14-19(22)11-12-30-24/h7-12,14-17H,13H2,1-6H3,(H,31,33)
• InChIKey: JVJARODDVFNCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dimethylsulfamoyl)benzamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-4-(dimethylsulfamoyl)benzamide

Database IDs

• PubChem SID: 164248374
• PubChem CID: 1251770

CALCULATED PROPERTIES

• Acid pKa: 10.992398
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.671226
• LogD (pH = 7.4): 3.2099357
• Log P: 3.2253428
• Molar Refractivity: 153.0023 cm^3
• Polarizability: 59.93132 Å^3
• Polar Surface Area: 116.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds