ethyl N-(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamate

• ChemBase ID: 168511
• Molecular Formular: C19H25N3O6S
• Molecular Mass: 423.4833
• Monoisotopic Mass: 423.14640654
• SMILES: C1(=O)N(CC(=C1CC)C)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)N1CC(=C(C1=O)CC)C
• InChI: InChI=1S/C19H25N3O6S/c1-4-16-13(3)12-22(17(16)23)18(24)20-11-10-14-6-8-15(9-7-14)29(26,27)21-19(25)28-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: QPESVQUXCCFSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-{2-[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)amino]ethyl}benzenesulfonyl)carbamate
• IUPAC Traditional name: ethyl N-{4-[2-(3-ethyl-4-methyl-2-oxo-5H-pyrrole-1-carbonylamino)ethyl]benzenesulfonyl}carbamate
• Synonyms: N-[[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]carbamic Acid Ethyl Ester; 4-[2-[(3-Ethyl-4-methyl-2-oxo-3-pyrrolin-1-yl)carboxamido]ethyl]phenyl]sulfonyl]carbamic Acid Ethyl Ester; [4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]carbamic Acid Ethyl Ester; [[4-[2-[[(3-Ethyl-2,5-dihydro-4-methyl-2-oxo-1H-pyrrol-1-yl)carbonyl]amino]ethyl]phenyl]sulfonyl]-carbamic acid ethyl ester

Database IDs

• CAS Number: 318515-70-7
• PubChem SID: 162262643
• PubChem CID: 25040579

CALCULATED PROPERTIES

• Acid pKa: 2.94698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1865852
• LogD (pH = 7.4): 1.1773875
• Log P: 2.1202135
• Molar Refractivity: 107.0402 cm^3
• Polarizability: 41.858162 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - E916540

Intermediate for the preparation of Glimepiride and some substituted sulfonyl urea antidiabetics.