2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase ID: 222328
• Molecular Formular: C21H24ClN3O6S
• Molecular Mass: 481.94976
• Monoisotopic Mass: 481.10743418
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(cc1)Cl)N(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H24ClN3O6S/c1-24(2)32(27,28)12-5-6-16(22)14(9-12)21(26)23-17-13-7-8-25(3)10-15(13)18(29-4)20-19(17)30-11-31-20/h5-6,9H,7-8,10-11H2,1-4H3,(H,23,26)
• InChIKey: PURYDKCOPVZLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC Traditional name: 2-chloro-5-(dimethylsulfamoyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

Database IDs

• PubChem SID: 164278238
• PubChem CID: 39377949

CALCULATED PROPERTIES

• Acid pKa: 9.69389
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9377683
• LogD (pH = 7.4): 2.086535
• Log P: 2.1694057
• Molar Refractivity: 122.43 cm^3
• Polarizability: 46.973488 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds