2-chloro-1-(4-phenylmethanesulfonylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 251563
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-6-8-16(9-7-15)20(18,19)11-12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: UDWPDBKKCGKGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenylmethanesulfonylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenylmethanesulfonylpiperazin-1-yl)ethanone
• Synonyms: 1-(benzylsulfonyl)-4-(chloroacetyl)piperazine

Database IDs

• MDL Number: MFCD07850256
• PubChem SID: 164307473
• PubChem CID: 9115291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40012267
• LogD (pH = 7.4): 0.40012267
• Log P: 0.40012267
• Molar Refractivity: 77.6712 cm^3
• Polarizability: 30.908918 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%