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

• ChemBase ID: 223379
• Molecular Formular: C15H22N2O6S
• Molecular Mass: 358.40998
• Monoisotopic Mass: 358.11985743
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)C
• InChI: InChI=1S/C15H22N2O6S/c1-16-5-4-10-11(8-16)12(21-3)13-14(23-9-22-13)15(10)24(19,20)17(2)6-7-18/h18H,4-9H2,1-3H3
• InChIKey: WEGUUMJEKMMRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279289
• PubChem CID: 49652182

CALCULATED PROPERTIES

• Acid pKa: 15.542986
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7542669
• LogD (pH = 7.4): -0.22982104
• Log P: -0.21662582
• Molar Refractivity: 88.384 cm^3
• Polarizability: 34.93616 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds