2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide

• ChemBase ID: 536976
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1)N(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H24N2O3S/c1-22(2)26(24,25)18-11-7-15(8-12-18)14-21-20(23)13-17-10-9-16-5-3-4-6-19(16)17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,21,23)
• InChIKey: WKJKKDNIWQWENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(dimethylsulfamoyl)phenyl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{4-[(dimethylamino)sulfonyl]benzyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5868669
• LogD (pH = 7.4): 2.5868669
• Log P: 2.5868669
• Molar Refractivity: 103.037 cm^3
• Polarizability: 40.3222 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5