3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline

• ChemBase ID: 129404
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: C1CNCCN1c1cccc2c1ncc(c2)S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1cnc2c(c1)cccc2N1CCNCC1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
• InChIKey: JJZFWROHYSMCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 3-(benzenesulfonyl)-8-(piperazin-1-yl)quinoline
• Synonyms: SB-742,457; GSK-742457; SB-742457

Database IDs

• CAS Number: 607742-69-8
• PubChem SID: 162223698
• PubChem CID: 11256720
• CHEMBL: 1083390
• Wikipedia Title: SB-742,457

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21032602
• LogD (pH = 7.4): 1.4293543
• Log P: 2.6578505
• Molar Refractivity: 98.6955 cm^3
• Polarizability: 40.328957 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor
• Admin Routes: Oral
• Legal Status: Uncontrolled

Product Information

• Salt Data: Free Base