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

• ChemBase ID: 233567
• Molecular Formular: C14H18Cl2N2O3S
• Molecular Mass: 365.27532
• Monoisotopic Mass: 364.04151881
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCCCl)CC1)c1ccc(cc1)Cl
• Canonical SMILES: ClCCCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H18Cl2N2O3S/c15-7-1-2-14(19)17-8-10-18(11-9-17)22(20,21)13-5-3-12(16)4-6-13/h3-6H,1-2,7-11H2
• InChIKey: RPGHLIKOXZHPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-chloro-1-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]butan-1-one
• Synonyms: 1-(4-chlorobutanoyl)-4-[(4-chlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD04627898
• PubChem SID: 164289477
• PubChem CID: 2408988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7677044
• LogD (pH = 7.4): 1.7677051
• Log P: 1.7677051
• Molar Refractivity: 87.343 cm^3
• Polarizability: 34.638813 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%