ethyl 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetate

• ChemBase ID: 223983
• Molecular Formular: C16H22N2O7S
• Molecular Mass: 386.42008
• Monoisotopic Mass: 386.11477205
• SMILES: c1(S(=O)(=O)NCC(=O)OCC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: CCOC(=O)CNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C16H22N2O7S/c1-4-23-12(19)7-17-26(20,21)16-10-5-6-18(2)8-11(10)13(22-3)14-15(16)25-9-24-14/h17H,4-9H2,1-3H3
• InChIKey: MTZJJYVCLMIAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279893
• PubChem CID: 49652641

CALCULATED PROPERTIES

• Acid pKa: 9.723057
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3079498
• LogD (pH = 7.4): 0.21541242
• Log P: 0.23048544
• Molar Refractivity: 92.7973 cm^3
• Polarizability: 36.967648 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds