N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide

• ChemBase ID: 6106
• Molecular Formular: C19H20ClN3O4S2
• Molecular Mass: 453.9628
• Monoisotopic Mass: 453.05837582
• SMILES: O=S(=O)(N)c1cc(Cl)c(cc1)NC(=O)CSC(=O)N1CCCc2c1ccc(c2)C
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)S(=O)(=O)N)CSC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
• InChIKey: AWAKIULNKVOBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide
• IUPAC Traditional name: N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonylsulfanyl)acetamide
• Synonyms: S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

Database IDs

• PubChem SID: 99444965; 160969531
• PubChem CID: 24878044

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2578173
• LogD (pH = 7.4): 3.2554173
• Log P: 3.2578483
• Molar Refractivity: 116.3802 cm^3
• Polarizability: 44.74577 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.93
• LOG S: -4.82
• Solubility (Water): 6.93e-03 g/l

DETAILS

DrugBank - DB08494

Drug information: experimental