3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide

• ChemBase ID: 394788
• Molecular Formular: C20H24N2O5S
• Molecular Mass: 404.47996
• Monoisotopic Mass: 404.14059288
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O5S/c1-22(2)28(24,25)11-10-21-20(23)13-17(15-6-4-3-5-7-15)16-8-9-18-19(12-16)27-14-26-18/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: KFXIZQVVFFLTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1434145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4091196
• LogD (pH = 7.4): 1.4091196
• Log P: 1.4091196
• Molar Refractivity: 105.1111 cm^3
• Polarizability: 41.822456 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -4.2
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7