2-chloro-1-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 251448
• Molecular Formular: C14H17ClN2O3S
• Molecular Mass: 328.81438
• Monoisotopic Mass: 328.06484109
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)/C=C/c1ccccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H17ClN2O3S/c15-12-14(18)16-7-9-17(10-8-16)21(19,20)11-6-13-4-2-1-3-5-13/h1-6,11H,7-10,12H2/b11-6+
• InChIKey: ZENJHLKSCRYIBJ-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[(E)-2-phenylethenesulfonyl]piperazin-1-yl}ethanone
• Synonyms: 1-(chloroacetyl)-4-{[2-phenylvinyl]sulfonyl}piperazine

Database IDs

• MDL Number: MFCD08444098
• PubChem SID: 164307358
• PubChem CID: 16226863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85894716
• LogD (pH = 7.4): 0.85894716
• Log P: 0.85894716
• Molar Refractivity: 82.8603 cm^3
• Polarizability: 32.56048 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%