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

• ChemBase ID: 223316
• Molecular Formular: C15H22N2O6S
• Molecular Mass: 358.40998
• Monoisotopic Mass: 358.11985743
• SMILES: c1(S(=O)(=O)NCCOC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C15H22N2O6S/c1-17-6-4-10-11(8-17)12(21-3)13-14(23-9-22-13)15(10)24(18,19)16-5-7-20-2/h16H,4-9H2,1-3H3
• InChIKey: UWLOICJDDVRKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279226
• PubChem CID: 49652130

CALCULATED PROPERTIES

• Acid pKa: 9.74771
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3360692
• LogD (pH = 7.4): 0.18783373
• Log P: 0.20282462
• Molar Refractivity: 88.2385 cm^3
• Polarizability: 35.004948 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds