ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate

• ChemBase ID: 168473
• Molecular Formular: C19H21ClN2O6S
• Molecular Mass: 440.89784
• Monoisotopic Mass: 440.08088508
• SMILES: c1(ccc(c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)OCC)OC)Cl
• Canonical SMILES: CCOC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H21ClN2O6S/c1-3-28-19(24)22-29(25,26)15-7-4-13(5-8-15)10-11-21-18(23)16-12-14(20)6-9-17(16)27-2/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: QQBBSWCTNXVUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate
• IUPAC Traditional name: ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate
• Synonyms: [p-[2-(5-chloro-o-anisamido)ethyl]phenyl]sulfonyl]Carbamic acid, [ethyl ester; [[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl]Carbamic acid, , ethyl ester; Ethyl 4-[2-(5-Chloro-2-methoxybenzamido)ethyl]benzene Sulfonamide Carbamate

Database IDs

• CAS Number: 14511-59-2
• PubChem SID: 162262605
• PubChem CID: 29979741

CALCULATED PROPERTIES

• Acid pKa: 2.9470139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1441798
• LogD (pH = 7.4): 2.1349823
• Log P: 3.0778081
• Molar Refractivity: 108.7647 cm^3
• Polarizability: 42.51107 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Ethanol
• Apperance: Off-White Solid
• Melting Point: 154-155°C

DETAILS

Toronto Research Chemicals - E901960

An impurity arising in the synthesis of Glyburide (G598350).