[(4-methanesulfonylphenyl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 694930
• Molecular Formular: C14H18N2O2S2
• Molecular Mass: 310.43492
• Monoisotopic Mass: 310.08096983
• SMILES: S(=O)(=O)(c1ccc(CN(C(c2nccs2)C)C)cc1)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C14H18N2O2S2/c1-11(14-15-8-9-19-14)16(2)10-12-4-6-13(7-5-12)20(3,17)18/h4-9,11H,10H2,1-3H3
• InChIKey: RCCGRXQSXHWHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methanesulfonylphenyl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• Synonyms: N-methyl-N-[4-(methylsulfonyl)benzyl]-1-(1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5978497
• LogD (pH = 7.4): 1.7773048
• Log P: 1.7801477
• Molar Refractivity: 82.2462 cm^3
• Polarizability: 32.57233 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -1.99
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5