N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide

• ChemBase ID: 4587
• Molecular Formular: C24H24N4O2S
• Molecular Mass: 432.53796
• Monoisotopic Mass: 432.16199703
• SMILES: O=S(=O)(NC(C)(C)C)c1ccc(cc1)c1cnc2cccc(c2c1)Nc1ncccc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C
• InChI: InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
• InChIKey: GJTCKUKIFXWJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-{5-[(pyridin-2-yl)amino]quinolin-3-yl}benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
• Synonyms: N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide

Database IDs

• PubChem SID: 99443404; 160968019
• PubChem CID: 16750106

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.139166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0371475
• LogD (pH = 7.4): 4.4703493
• Log P: 4.478503
• Molar Refractivity: 122.6185 cm^3
• Polarizability: 50.406322 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.99
• LOG S: -5.59
• Solubility (Water): 1.12e-03 g/l

DETAILS

DrugBank - DB06933

Drug information: experimental