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

• ChemBase ID: 222749
• Molecular Formular: C19H22N2O6S
• Molecular Mass: 406.45278
• Monoisotopic Mass: 406.11985743
• SMILES: S(=O)(=O)(Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C19H22N2O6S/c1-21-9-8-14-15(10-21)17(25-3)19-18(26-11-27-19)16(14)20-28(22,23)13-6-4-12(24-2)5-7-13/h4-7,20H,8-11H2,1-3H3
• InChIKey: NUTMBKAQXDYUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278659
• PubChem CID: 39378470

CALCULATED PROPERTIES

• Acid pKa: 7.2608504
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.81497777
• LogD (pH = 7.4): 1.3886671
• Log P: 1.4931754
• Molar Refractivity: 103.4358 cm^3
• Polarizability: 40.834637 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds