N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-9H-fluorene-2-sulfonamide

• ChemBase ID: 192509
• Molecular Formular: C33H30N2O6S
• Molecular Mass: 582.6661
• Monoisotopic Mass: 582.18245769
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc3c(c2)Cc2c3cccc2)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C33H30N2O6S/c1-38-30-16-21-11-12-34-29(27(21)18-32(30)40-3)15-23-17-31(39-2)33(41-4)19-28(23)35-42(36,37)24-9-10-26-22(14-24)13-20-7-5-6-8-25(20)26/h5-12,14,16-19,35H,13,15H2,1-4H3
• InChIKey: VHXOUUCYYCMITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-9H-fluorene-2-sulfonamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-9H-fluorene-2-sulfonamide

Database IDs

• PubChem SID: 164248419
• PubChem CID: 1427467

CALCULATED PROPERTIES

• Acid pKa: 7.8059216
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.773387
• LogD (pH = 7.4): 5.190757
• Log P: 5.238631
• Molar Refractivity: 161.1651 cm^3
• Polarizability: 65.208206 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds