2-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)acetamide

• ChemBase ID: 163679
• Molecular Formular: C13H14N2O4S2
• Molecular Mass: 326.39126
• Monoisotopic Mass: 326.03949894
• SMILES: c1c(cc2c(c1)c(cc(=O)[nH]2)C)NC(=O)CSS(=O)(=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(=O)cc2C)CSS(=O)(=O)C
• InChI: InChI=1S/C13H14N2O4S2/c1-8-5-12(16)15-11-6-9(3-4-10(8)11)14-13(17)7-20-21(2,18)19/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: OZYQGMKTSNMWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)acetamide
• IUPAC Traditional name: 2-(methanesulfonylsulfanyl)-N-(4-methyl-2-oxo-1H-quinolin-7-yl)acetamide
• Synonyms: Methanesulfonothioic Acid S-[2-[(1,2-Dihydro-4-methyl-2-oxo-7-quinolinyl)amino]-2-oxoethyl] Ester; Carbostyril 124 N-Carboxymethyl Methanethiosulfonate

Database IDs

• CAS Number: 1076199-73-9
• PubChem SID: 162257814
• PubChem CID: 29975471

CALCULATED PROPERTIES

• Acid pKa: 13.177468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69645905
• LogD (pH = 7.4): 0.6964584
• Log P: 0.6964591
• Molar Refractivity: 85.3222 cm^3
• Polarizability: 32.08538 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: >135° (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C177663

UV-dyes.