N-benzyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase ID: 223627
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: c1(S(=O)(=O)NCc2ccccc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-21-9-8-14-15(11-21)16(24-2)17-18(26-12-25-17)19(14)27(22,23)20-10-13-6-4-3-5-7-13/h3-7,20H,8-12H2,1-2H3
• InChIKey: ZODHHGFOYSXJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC Traditional name: N-benzyl-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

Database IDs

• PubChem SID: 164279537
• PubChem CID: 49652371

CALCULATED PROPERTIES

• Acid pKa: 9.740517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4355407
• LogD (pH = 7.4): 1.9592601
• Log P: 1.9742732
• Molar Refractivity: 101.8076 cm^3
• Polarizability: 40.13516 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