2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 233395
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H17ClN2O3S/c1-11-2-4-12(5-3-11)20(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
• InChIKey: VXKRRLAIQCSGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(4-methylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05862875
• PubChem SID: 164289305
• PubChem CID: 2051960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1514078
• LogD (pH = 7.4): 1.1514078
• Log P: 1.1514078
• Molar Refractivity: 78.125 cm^3
• Polarizability: 30.80245 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%