N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)(2H3)acetamide

• ChemBase ID: 158958
• Molecular Formular: C4H6N4O3S2
• Molecular Mass: 222.24544
• Monoisotopic Mass: 221.98813207
• SMILES: c1(nnc(s1)S(=O)(=O)N)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nnc(s1)S(=O)(=O)N
• InChI: InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
• InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)(^2H₃)acetamide
• IUPAC Traditional name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)(^2H₃)acetamide
• Synonyms: N-[5-Aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide-d3; 5-Acetamido-1,3,4-thiadiazole-2-sulfonamide-d3; Acetamox-d3; Atenezol-d3; Defiltran-d3; Diamox-d3; Didoc-d3; Acetazolamide-d3

Database IDs

• PubChem SID: 162253093
• PubChem CID: 46779906

CALCULATED PROPERTIES

• Acid pKa: 6.9279256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0535402
• LogD (pH = 7.4): -1.5116225
• Log P: -1.039467
• Molar Refractivity: 47.3567 cm^3
• Polarizability: 17.841042 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >249°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A161502

Carbonic anhydrase inhibitor. Diuretic.

REFERENCES

• Parasrampuria, J., et al.: Anal. Profiles Drug Subs. Excip. 22, 1 (1993)