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

• ChemBase ID: 222554
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NS(=O)(=O)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O5S/c1-15-5-4-8-9(6-15)11(18-2)13-12(19-7-20-13)10(8)14-21(3,16)17/h14H,4-7H2,1-3H3
• InChIKey: WZHOVUBMCFBSHU-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}methanesulfonamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methanesulfonamide

Database IDs

• PubChem SID: 164278464
• PubChem CID: 39378222

CALCULATED PROPERTIES

• Acid pKa: 7.9466815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1422673
• LogD (pH = 7.4): -0.33973545
• Log P: -0.33909267
• Molar Refractivity: 76.8236 cm^3
• Polarizability: 30.638994 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds