2-chloro-1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 233397
• Molecular Formular: C12H14Cl2N2O3S
• Molecular Mass: 337.22216
• Monoisotopic Mass: 336.01021868
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14Cl2N2O3S/c13-9-12(17)15-5-7-16(8-6-15)20(18,19)11-3-1-10(14)2-4-11/h1-4H,5-9H2
• InChIKey: MNOHBZYZOODNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(4-chlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD00973894
• PubChem SID: 164289307
• PubChem CID: 3844301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2420311
• LogD (pH = 7.4): 1.2420311
• Log P: 1.2420311
• Molar Refractivity: 77.8886 cm^3
• Polarizability: 30.997404 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%