N-{4-[(1,3-thiazol-2-yl)sulfamoyl](2H4)phenyl}acetamide

• ChemBase ID: 159469
• Molecular Formular: C11H11N3O3S2
• Molecular Mass: 297.35334
• Monoisotopic Mass: 297.02418323
• SMILES: c1(ccc(cc1)S(=O)(=O)Nc1sccn1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
• InChIKey: KXNXWINFSDKMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1,3-thiazol-2-yl)sulfamoyl](^2H₄)phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1,3-thiazol-2-yl)sulfamoyl](^2H₄)phenyl}acetamide
• Synonyms: N-[4-[(2-Thiazolylamino)sulfonyl]phenyl-2,3,5,6-d4]acetamide; N-Acetylsulfathiazole-d4 (Major)

Database IDs

• CAS Number: 1020718-91-5
• PubChem SID: 162253604
• PubChem CID: 45359116

CALCULATED PROPERTIES

• Acid pKa: 6.76875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0215358
• LogD (pH = 7.4): 0.491752
• Log P: 1.0416642
• Molar Refractivity: 72.4349 cm^3
• Polarizability: 27.990864 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Off-White Solid
• Melting Point: 266-268°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A187976

A deuterated metabolite of the drug Sulfathiazole.