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

• ChemBase ID: 223251
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: c1(S(=O)(=O)N)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N
• InChI: InChI=1S/C12H16N2O5S/c1-14-4-3-7-8(5-14)9(17-2)10-11(19-6-18-10)12(7)20(13,15)16/h3-6H2,1-2H3,(H2,13,15,16)
• InChIKey: QVFKKXWZCMVFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279161
• PubChem CID: 49652088

CALCULATED PROPERTIES

• Acid pKa: 9.806162
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5143303
• LogD (pH = 7.4): 0.01128597
• Log P: 0.02612406
• Molar Refractivity: 72.2983 cm^3
• Polarizability: 28.787071 Å^3
• Polar Surface Area: 91.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds