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

• ChemBase ID: 223362
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: c1(S(=O)(=O)NC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NC
• InChI: InChI=1S/C13H18N2O5S/c1-14-21(16,17)13-8-4-5-15(2)6-9(8)10(18-3)11-12(13)20-7-19-11/h14H,4-7H2,1-3H3
• InChIKey: PNIAGBFZBHTYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279272
• PubChem CID: 49652167

CALCULATED PROPERTIES

• Acid pKa: 9.765083
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28942686
• LogD (pH = 7.4): 0.2348633
• Log P: 0.24980013
• Molar Refractivity: 77.195 cm^3
• Polarizability: 30.61205 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds