1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase ID: 164612
• Molecular Formular: C23H23ClN2O2S
• Molecular Mass: 426.95892
• Monoisotopic Mass: 426.11687667
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)S(=O)(=O)c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H23ClN2O2S/c24-21-13-11-20(12-14-21)23(19-7-3-1-4-8-19)25-15-17-26(18-16-25)29(27,28)22-9-5-2-6-10-22/h1-14,23H,15-18H2
• InChIKey: SPJJNZAAMVPVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine
• Synonyms: 1-(p-Chloro-α-phenylbenzyl)-4-(phenylsulfonyl)piperazine; 1-[(4-Chlorophenyl)phenylmethyl]-4-(phenylsulfonyl)piperazine

Database IDs

• PubChem SID: 162258747
• PubChem CID: 25123144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6757545
• LogD (pH = 7.4): 4.980827
• Log P: 4.9865065
• Molar Refractivity: 117.7596 cm^3
• Polarizability: 46.646038 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379790

1-[(4-Chlorophenyl)phenylmethyl]-4-(phenylsulfonyl)piperazine is an impurity of Cetirizine (C281100).