3-methanesulfonyl-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase ID: 496380
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)C)C(c1ccccn1)C
• InChI: InChI=1S/C16H18N2O3S/c1-12(15-9-4-5-10-17-15)18(2)16(19)13-7-6-8-14(11-13)22(3,20)21/h4-12H,1-3H3
• InChIKey: AFLVHLUYZRZARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-methanesulfonyl-N-methyl-N-[1-(pyridin-2-yl)ethyl]benzamide
• Synonyms: N-methyl-3-(methylsulfonyl)-N-(1-pyridin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.681387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2540599
• LogD (pH = 7.4): 1.2683975
• Log P: 1.2685837
• Molar Refractivity: 85.3608 cm^3
• Polarizability: 33.36443 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.25
• LOG S: -1.32
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4