N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzenesulfonamide

• ChemBase ID: 222051
• Molecular Formular: C18H20N2O5S
• Molecular Mass: 376.4268
• Monoisotopic Mass: 376.10929275
• SMILES: S(=O)(=O)(Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H20N2O5S/c1-20-9-8-13-14(10-20)16(23-2)18-17(24-11-25-18)15(13)19-26(21,22)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3
• InChIKey: GYLKAUCGYCOWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzenesulfonamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzenesulfonamide

Database IDs

• PubChem SID: 164277961
• PubChem CID: 39377598

CALCULATED PROPERTIES

• Acid pKa: 7.0869265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97097
• LogD (pH = 7.4): 1.4554782
• Log P: 1.5863894
• Molar Refractivity: 96.9726 cm^3
• Polarizability: 38.293438 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds