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

• ChemBase ID: 81759
• Molecular Formular: C19H19ClN4O2S
• Molecular Mass: 402.89776
• Monoisotopic Mass: 402.09172455
• SMILES: S(=O)(=O)(N1CCN(c2nc3ccccc3nc2Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H19ClN4O2S/c1-14-6-8-15(9-7-14)27(25,26)24-12-10-23(11-13-24)19-18(20)21-16-4-2-3-5-17(16)22-19/h2-9H,10-13H2,1H3
• InChIKey: JYQBOZBTEBXTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935271
• PubChem SID: 162068878
• PubChem CID: 2777724

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.022703
• LogD (pH = 7.4): 4.0228004
• Log P: 4.022802
• Molar Refractivity: 107.1711 cm^3
• Polarizability: 42.405235 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true