2-chloro-3-[4-(4-chloro-2,5-dimethylbenzenesulfonyl)piperazin-1-yl]quinoxaline

• ChemBase ID: 81767
• Molecular Formular: C20H20Cl2N4O2S
• Molecular Mass: 451.3694
• Monoisotopic Mass: 450.06840226
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)N1CCN(c2nc3c(nc2Cl)cccc3)CC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C20H20Cl2N4O2S/c1-13-12-18(14(2)11-15(13)21)29(27,28)26-9-7-25(8-10-26)20-19(22)23-16-5-3-4-6-17(16)24-20/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: LTGHHCOLMJYCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(4-chloro-2,5-dimethylbenzenesulfonyl)piperazin-1-yl]quinoxaline
• IUPAC Traditional name: 2-chloro-3-[4-(4-chloro-2,5-dimethylbenzenesulfonyl)piperazin-1-yl]quinoxaline
• Synonyms: 2-chloro-3-{4-[(4-chloro-2,5-dimethylphenyl)sulphonyl]piperazino}quinoxaline

Database IDs

• MDL Number: MFCD02089652
• PubChem SID: 162068886
• PubChem CID: 2777736

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.140169
• LogD (pH = 7.4): 5.1402664
• Log P: 5.140268
• Molar Refractivity: 117.0171 cm^3
• Polarizability: 46.06291 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false