2-chloro-1-[4-(2,6-difluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251510
• Molecular Formular: C12H13ClF2N2O3S
• Molecular Mass: 338.7580264
• Monoisotopic Mass: 338.03034741
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C12H13ClF2N2O3S/c13-8-11(18)16-4-6-17(7-5-16)21(19,20)12-9(14)2-1-3-10(12)15/h1-3H,4-8H2
• InChIKey: KNPLACWNGKQKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,6-difluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,6-difluorobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(2,6-difluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08444111
• PubChem SID: 164307420
• PubChem CID: 16226881

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: 28.658123 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%