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

• ChemBase ID: 233396
• Molecular Formular: C12H15ClN2O3S
• Molecular Mass: 302.7771
• Monoisotopic Mass: 302.04919103
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H15ClN2O3S/c13-10-12(16)14-6-8-15(9-7-14)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: TYOQEDJEURTNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone
• Synonyms: 1-(chloroacetyl)-4-(phenylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD04116862
• PubChem SID: 164289306
• PubChem CID: 2052038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6379864
• LogD (pH = 7.4): 0.6379864
• Log P: 0.6379864
• Molar Refractivity: 73.0838 cm^3
• Polarizability: 29.048882 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%