N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 191853
• Molecular Formular: C26H25N3O8S
• Molecular Mass: 539.557
• Monoisotopic Mass: 539.13623578
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1cc(Cc2nccc3c2cc(OC)c(c3)OC)c(cc1OC)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C26H25N3O8S/c1-34-23-11-16-8-9-27-22(20(16)14-25(23)36-3)10-17-12-24(35-2)26(37-4)15-21(17)28-38(32,33)19-7-5-6-18(13-19)29(30)31/h5-9,11-15,28H,10H2,1-4H3
• InChIKey: TXYJPTIAKVIFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-nitrobenzenesulfonamide

Database IDs

• PubChem SID: 164247763
• PubChem CID: 2973915

CALCULATED PROPERTIES

• Acid pKa: 7.533736
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.9457033
• LogD (pH = 7.4): 3.2821834
• Log P: 3.3688078
• Molar Refractivity: 139.6744 cm^3
• Polarizability: 55.116108 Å^3
• Polar Surface Area: 141.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds