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

• ChemBase ID: 223757
• Molecular Formular: C17H20N2O6S
• Molecular Mass: 380.4155
• Monoisotopic Mass: 380.10420737
• SMILES: c1(S(=O)(=O)NCc2occc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C17H20N2O6S/c1-19-6-5-12-13(9-19)14(22-2)15-16(25-10-24-15)17(12)26(20,21)18-8-11-4-3-7-23-11/h3-4,7,18H,5-6,8-10H2,1-2H3
• InChIKey: RDUANJMLSADVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279667
• PubChem CID: 49652466

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.019485
• Log P: 1.0345199
• Molar Refractivity: 94.1985 cm^3
• Polarizability: 37.0784 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.734057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49589744

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds