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

• ChemBase ID: 223324
• Molecular Formular: C17H25N3O7S
• Molecular Mass: 415.4613
• Monoisotopic Mass: 415.14132116
• SMILES: c1(S(=O)(=O)NCC(=O)NCCOC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COCCNC(=O)CNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C17H25N3O7S/c1-20-6-4-11-12(9-20)14(25-3)15-16(27-10-26-15)17(11)28(22,23)19-8-13(21)18-5-7-24-2/h19H,4-10H2,1-3H3,(H,18,21)
• InChIKey: NQQLTPZLDBZGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279234
• PubChem CID: 49652136

CALCULATED PROPERTIES

• Acid pKa: 9.726608
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4409547
• LogD (pH = 7.4): -0.9175192
• Log P: -0.9024586
• Molar Refractivity: 101.042 cm^3
• Polarizability: 39.95305 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds