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

• ChemBase ID: 223387
• Molecular Formular: C21H26N2O6S
• Molecular Mass: 434.50594
• Monoisotopic Mass: 434.15115756
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(Cc1ccccc1)CO
• Canonical SMILES: OCC(NS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O6S/c1-23-9-8-16-17(11-23)18(27-2)19-20(29-13-28-19)21(16)30(25,26)22-15(12-24)10-14-6-4-3-5-7-14/h3-7,15,22,24H,8-13H2,1-2H3
• InChIKey: CTIPPFXSLMAPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279297
• PubChem CID: 49652189

CALCULATED PROPERTIES

• Acid pKa: 9.736458
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0939347
• LogD (pH = 7.4): 1.6175727
• Log P: 1.6325995
• Molar Refractivity: 112.5251 cm^3
• Polarizability: 44.455853 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds