N-[5-(2,4,6-trimethylphenyl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 314911
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(Nc1ncc(c2c(cc(cc2C)C)C)cc1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ccc(nc1)NS(=O)(=O)C
• InChI: InChI=1S/C15H18N2O2S/c1-10-7-11(2)15(12(3)8-10)13-5-6-14(16-9-13)17-20(4,18)19/h5-9H,1-4H3,(H,16,17)
• InChIKey: BROKPDMAYXTRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2,4,6-trimethylphenyl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(2,4,6-trimethylphenyl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-(5-mesitylpyridin-2-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7450695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9084778
• LogD (pH = 7.4): 2.7705758
• Log P: 2.9106596
• Molar Refractivity: 81.1576 cm^3
• Polarizability: 32.814598 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.81
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2