N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide

• ChemBase ID: 841739
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: S(=O)(=O)(NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1)C(C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)C(C)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-13(2)25(23,24)21-12-17-10-14(3)11-18-15(4)19(22-20(17)18)16-8-6-5-7-9-16/h5-11,13,21-22H,12H2,1-4H3
• InChIKey: SJVFCVYWYPEQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propane-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.370577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1834917
• LogD (pH = 7.4): 4.183451
• Log P: 4.183492
• Molar Refractivity: 103.1738 cm^3
• Polarizability: 42.731167 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.46
• LOG S: -5.61
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4