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

• ChemBase ID: 81772
• Molecular Formular: C19H17Cl3N4O2S
• Molecular Mass: 471.78788
• Monoisotopic Mass: 470.01377984
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C)N1CCN(c2nc3c(nc2Cl)cccc3)CC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCN(CC1)S(=O)(=O)c1cc(C)c(cc1Cl)Cl
• InChI: InChI=1S/C19H17Cl3N4O2S/c1-12-10-17(14(21)11-13(12)20)29(27,28)26-8-6-25(7-9-26)19-18(22)23-15-4-2-3-5-16(15)24-19/h2-5,10-11H,6-9H2,1H3
• InChIKey: VITDLIVZXBVNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935323
• PubChem SID: 162068891
• PubChem CID: 2777742

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2307925
• LogD (pH = 7.4): 5.23089
• Log P: 5.230891
• Molar Refractivity: 116.7807 cm^3
• Polarizability: 46.23834 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false