3-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propane-1-sulfonamido

• ChemBase ID: 224020
• Molecular Formular: C15H22N2O6S
• Molecular Mass: 358.40998
• Monoisotopic Mass: 358.11985743
• SMILES: c1(S(=O)(=O)NCCCO)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: OCCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C15H22N2O6S/c1-17-6-4-10-11(8-17)12(21-2)13-14(23-9-22-13)15(10)24(19,20)16-5-3-7-18/h16,18H,3-9H2,1-2H3
• InChIKey: CLRDELALQOZGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propane-1-sulfonamido

Database IDs

• PubChem SID: 164279930
• PubChem CID: 49652670

CALCULATED PROPERTIES

• Acid pKa: 9.754632
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9193547
• LogD (pH = 7.4): -0.39531058
• Log P: -0.38034216
• Molar Refractivity: 88.3527 cm^3
• Polarizability: 34.93632 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds