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

• ChemBase ID: 219566
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(NCc1c2c(c(c3c1OCO3)OC)CN(CC2)C)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-21-9-8-14-15(10-20-27(22,23)13-6-4-3-5-7-13)18-19(26-12-25-18)17(24-2)16(14)11-21/h3-7,20H,8-12H2,1-2H3
• InChIKey: HIKRTXBJPVDCTB-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}methyl)benzenesulfonamide
• IUPAC Traditional name: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzenesulfonamide

Database IDs

• PubChem SID: 164275476
• PubChem CID: 16409466

CALCULATED PROPERTIES

• Acid pKa: 10.170794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3896475
• LogD (pH = 7.4): 1.8043361
• Log P: 1.9742732
• Molar Refractivity: 101.8076 cm^3
• Polarizability: 40.1298 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds