2-chloro-1-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251502
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C14H19ClN2O3S/c1-11-3-4-12(2)13(9-11)21(19,20)17-7-5-16(6-8-17)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: YKYWKHQEHNHAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,5-dimethylbenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(2,5-dimethylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD07838443
• PubChem SID: 164307412
• PubChem CID: 8899774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6648293
• LogD (pH = 7.4): 1.6648293
• Log P: 1.6648293
• Molar Refractivity: 83.1662 cm^3
• Polarizability: 32.558273 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%