7-chloro-4-[4-(4-chloro-3-nitrobenzenesulfonyl)piperazin-1-yl]quinoline

• ChemBase ID: 82991
• Molecular Formular: C19H16Cl2N4O4S
• Molecular Mass: 467.32574
• Monoisotopic Mass: 466.02693137
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncc2)cc(cc3)Cl)CC1)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C19H16Cl2N4O4S/c20-13-1-3-15-17(11-13)22-6-5-18(15)23-7-9-24(10-8-23)30(28,29)14-2-4-16(21)19(12-14)25(26)27/h1-6,11-12H,7-10H2
• InChIKey: MUPDRFKGMXBSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[4-(4-chloro-3-nitrobenzenesulfonyl)piperazin-1-yl]quinoline
• IUPAC Traditional name: 7-chloro-4-[4-(4-chloro-3-nitrobenzenesulfonyl)piperazin-1-yl]quinoline
• Synonyms: 7-chloro-4-{4-[(4-chloro-3-nitrophenyl)sulphonyl]piperazino}quinoline

Database IDs

• MDL Number: MFCD01524983
• PubChem SID: 162070110
• PubChem CID: 2779421

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8855293
• LogD (pH = 7.4): 3.879455
• Log P: 4.0705967
• Molar Refractivity: 115.4135 cm^3
• Polarizability: 45.29884 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true