2-(5-acetylthiophen-3-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 581265
• Molecular Formular: C18H20N2O4S2
• Molecular Mass: 392.4924
• Monoisotopic Mass: 392.08644913
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2cc(sc2)C(=O)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O4S2/c1-14(21)17-11-15(13-25-17)12-18(22)19-7-9-20(10-8-19)26(23,24)16-5-3-2-4-6-16/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: MMDSGOPRYKVYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-{2-oxo-2-[4-(phenylsulfonyl)-1-piperazinyl]ethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4055114
• LogD (pH = 7.4): 1.4055114
• Log P: 1.4055114
• Molar Refractivity: 100.3452 cm^3
• Polarizability: 39.190304 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.47
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 4