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

• ChemBase ID: 81760
• Molecular Formular: C18H16Cl2N4O2S
• Molecular Mass: 423.31624
• Monoisotopic Mass: 422.03710213
• SMILES: S(=O)(=O)(N1CCN(c2nc3ccccc3nc2Cl)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C18H16Cl2N4O2S/c19-13-5-7-14(8-6-13)27(25,26)24-11-9-23(10-12-24)18-17(20)21-15-3-1-2-4-16(15)22-18/h1-8H,9-12H2
• InChIKey: ZMOZAMVVUVQHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935272
• PubChem SID: 162068879
• PubChem CID: 2777725

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1133265
• LogD (pH = 7.4): 4.113424
• Log P: 4.1134253
• Molar Refractivity: 106.9347 cm^3
• Polarizability: 42.54068 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true