2-chloro-1-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251447
• Molecular Formular: C12H13ClF2N2O3S
• Molecular Mass: 338.7580264
• Monoisotopic Mass: 338.03034741
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H13ClF2N2O3S/c13-8-12(18)16-3-5-17(6-4-16)21(19,20)9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2
• InChIKey: HMCXQMCKARMTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(3,4-difluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08261056
• PubChem SID: 164307357
• PubChem CID: 9533926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9233903
• LogD (pH = 7.4): 0.9233903
• Log P: 0.9233903
• Molar Refractivity: 73.5166 cm^3
• Polarizability: 28.653337 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.693

Product Information

• Purity: 95%