3-(4-methanesulfonylphenyl)-N-propylbenzamide

• ChemBase ID: 835248
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: S(=O)(=O)(c1ccc(c2cc(C(=O)NCCC)ccc2)cc1)C
• Canonical SMILES: CCCNC(=O)c1cccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H19NO3S/c1-3-11-18-17(19)15-6-4-5-14(12-15)13-7-9-16(10-8-13)22(2,20)21/h4-10,12H,3,11H2,1-2H3,(H,18,19)
• InChIKey: CSFXHICNTIFVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-N-propylbenzamide
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-N-propylbenzamide
• Synonyms: 4'-(methylsulfonyl)-N-propylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.414426
• LogD (pH = 7.4): 2.4144263
• Log P: 2.4144263
• Molar Refractivity: 88.4455 cm^3
• Polarizability: 35.609314 Å^3
• Polar Surface Area: 63.24 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: 1.85
• LOG S: -3.1
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5