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

• ChemBase ID: 251538
• Molecular Formular: C14H17ClN2O4S
• Molecular Mass: 344.81378
• Monoisotopic Mass: 344.05975571
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17ClN2O4S/c1-11(18)12-2-4-13(5-3-12)22(20,21)17-8-6-16(7-9-17)14(19)10-15/h2-5H,6-10H2,1H3
• InChIKey: YZUSWKLRHVBLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444116
• PubChem SID: 164307448
• PubChem CID: 16226892

CALCULATED PROPERTIES

• Acid pKa: 15.675306
• 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: 32.815792 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.051

Product Information

• Purity: 95%