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

• ChemBase ID: 223555
• Molecular Formular: C14H20N2O6S
• Molecular Mass: 344.3834
• Monoisotopic Mass: 344.10420737
• SMILES: c1(S(=O)(=O)NCCO)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: OCCNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C14H20N2O6S/c1-16-5-3-9-10(7-16)11(20-2)12-13(22-8-21-12)14(9)23(18,19)15-4-6-17/h15,17H,3-8H2,1-2H3
• InChIKey: XLFZUZJKKZFQBA-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}ethane-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}ethanesulfonamido

Database IDs

• PubChem SID: 164279465
• PubChem CID: 49652315

CALCULATED PROPERTIES

• Acid pKa: 9.747739
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.97919613
• LogD (pH = 7.4): -0.45529267
• Log P: -0.4403019
• Molar Refractivity: 83.4873 cm^3
• Polarizability: 33.11158 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds