(butan-2-yl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine

• ChemBase ID: 465167
• Molecular Formular: C17H23NO2S2
• Molecular Mass: 337.50002
• Monoisotopic Mass: 337.11702098
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)C(CC)C)cc1)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H23NO2S2/c1-4-14(2)18(12-16-9-10-21-13-16)11-15-5-7-17(8-6-15)22(3,19)20/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: RGZQCMXVNVBARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-methanesulfonylphenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC Traditional name: [(4-methanesulfonylphenyl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• Synonyms: N-[4-(methylsulfonyl)benzyl]-N-(3-thienylmethyl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7781745
• LogD (pH = 7.4): 3.3113298
• Log P: 3.5557716
• Molar Refractivity: 94.0141 cm^3
• Polarizability: 37.11509 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.31
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7