1-[4-(3-acetylbenzenesulfonyl)piperazin-1-yl]-2-chloroethan-1-one

• ChemBase ID: 252402
• Molecular Formular: C14H17ClN2O4S
• Molecular Mass: 344.81378
• Monoisotopic Mass: 344.05975571
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H17ClN2O4S/c1-11(18)12-3-2-4-13(9-12)22(20,21)17-7-5-16(6-8-17)14(19)10-15/h2-4,9H,5-8,10H2,1H3
• InChIKey: APBIKPSHQREJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-acetylbenzenesulfonyl)piperazin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(3-acetylbenzenesulfonyl)piperazin-1-yl]-2-chloroethanone
• Synonyms: 1-(3-{[4-(chloroacetyl)piperazin-1-yl]sulfonyl}phenyl)ethanone

Database IDs

• MDL Number: MFCD08265207
• PubChem SID: 164308312
• PubChem CID: 9454250

CALCULATED PROPERTIES

• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.740477
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19563396
• LogD (pH = 7.4): 0.19563396
• Log P: 0.19563396
• Molar Refractivity: 83.4866 cm^3
• Polarizability: 32.815304 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.051

Product Information

• Purity: 95%