{[3-(4-methanesulfonylphenyl)phenyl]methyl}(prop-2-en-1-yl)amine

• ChemBase ID: 434982
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: S(=O)(=O)(c1ccc(c2cc(CNCC=C)ccc2)cc1)C
• Canonical SMILES: C=CCNCc1cccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H19NO2S/c1-3-11-18-13-14-5-4-6-16(12-14)15-7-9-17(10-8-15)21(2,19)20/h3-10,12,18H,1,11,13H2,2H3
• InChIKey: JLSSZXCZLQXDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-methanesulfonylphenyl)phenyl]methyl}(prop-2-en-1-yl)amine
• IUPAC Traditional name: {[3-(4-methanesulfonylphenyl)phenyl]methyl}(prop-2-en-1-yl)amine
• Synonyms: N-{[4'-(methylsulfonyl)biphenyl-3-yl]methyl}prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.69867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29040638
• LogD (pH = 7.4): 1.1768391
• Log P: 2.7503784
• Molar Refractivity: 87.6085 cm^3
• Polarizability: 35.954784 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.26
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6