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

• ChemBase ID: 190864
• Molecular Formular: C21H24N2O6S
• Molecular Mass: 432.49006
• Monoisotopic Mass: 432.1355075
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(NS(=O)(=O)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H24N2O6S/c1-26-18-9-13-6-7-22-17(15(13)11-20(18)28-3)8-14-10-19(27-2)21(29-4)12-16(14)23-30(5,24)25/h6-7,9-12,23H,8H2,1-5H3
• InChIKey: UHEHIHRAMNHPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246774
• PubChem CID: 1761787

CALCULATED PROPERTIES

• Acid pKa: 9.799368
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.89500654
• LogD (pH = 7.4): 1.436111
• Log P: 1.4532143
• Molar Refractivity: 112.2007 cm^3
• Polarizability: 45.515827 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds