3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline

• ChemBase ID: 467885
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(N(C)C)ccc2)cc1)C
• Canonical SMILES: CN(c1cccc(c1)c1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H18N2O2S/c1-17(2)14-6-4-5-13(9-14)15-8-7-12(10-16-15)11-20(3,18)19/h4-10H,11H2,1-3H3
• InChIKey: CNBZZNZYHIEPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline
• Synonyms: N,N-dimethyl-3-{5-[(methylsulfonyl)methyl]pyridin-2-yl}aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.973516
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3964089
• LogD (pH = 7.4): 1.4976975
• Log P: 1.4991378
• Molar Refractivity: 82.0985 cm^3
• Polarizability: 33.059006 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.35
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4