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

• ChemBase ID: 219260
• Molecular Formular: C19H21ClN2O5S
• Molecular Mass: 424.89844
• Monoisotopic Mass: 424.08597046
• SMILES: S(=O)(=O)(NCc1c2c(c(c3c1OCO3)OC)CN(CC2)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O5S/c1-22-8-7-14-15(9-21-28(23,24)13-5-3-12(20)4-6-13)18-19(27-11-26-18)17(25-2)16(14)10-22/h3-6,21H,7-11H2,1-2H3
• InChIKey: UKFXESRDKVLPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275170
• PubChem CID: 16409174

CALCULATED PROPERTIES

• Acid pKa: 9.618706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9937115
• LogD (pH = 7.4): 2.4067495
• Log P: 2.5783179
• Molar Refractivity: 106.6124 cm^3
• Polarizability: 42.046947 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds