2-Acetamido-4-methyl-5-thiazolesulfonyl chloride - ≥97% , CAS No.69812-29-9

CAS: 69812-29-9 Cat. No.: A139197 Molecular Weight: 254.71 EC Number: 274-127-7

GRADE & PURITY ≥97%

Synonyms

DS-6664 | MFCD00005320 | U0MP1K4TL8 | 2-acetylamino-4-methyl thiazole-5-sulfonyl chloride | EINECS 274-127-7 | 2-acetamido-4-methylthiazole-5-sulfonylchloride | BB 0216487 | 2-acetamido-4-methyl-5-thiazolyl sulfonyl chloride | BCX 1812 trihydrate | 2-(ace

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Acetamido-4-methyl-5-thiazolesulfonyl chloride was used in high-performance liquid chromatographic (HPLC) assay for acetazolamide1.

Specifications

Synonyms

DS-6664 | MFCD00005320 | U0MP1K4TL8 | 2-acetylamino-4-methyl thiazole-5-sulfonyl chloride | EINECS 274-127-7 | 2-acetamido-4-methylthiazole-5-sulfonylchloride | BB 0216487 | 2-acetamido-4-methyl-5-thiazolyl sulfonyl chloride | BCX 1812 trihydrate | 2-(ace

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187033
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187033
• Canonical Smiles: CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)Cl
• IUPAC Name: 2-acetamido-4-methyl-1,3-thiazole-5-sulfonyl chloride
• InChIKey: NXGKPRKPUCSEIL-UHFFFAOYSA-N
• INCHI: 1S/C6H7ClN2O3S2/c1-3-5(14(7,11)12)13-6(8-3)9-4(2)10/h1-2H3,(H,8,9,10)
• Isomeric SMILES: CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)Cl
• WGK Germany: 3
• Molecular Weight: 254.71
• Reaxy-Rn: 232305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=232305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: 2,4,5-trisubstituted thiazoles Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 2,4,5-trisubstituted 1,3-thiazole - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Thiazole - Acetamide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 158 °C
• Molecular Weight: 254.700 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.959 Da
• Monoisotopic Mass: 253.959 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yanju Lu, Fengqi Chen, Yuxiang Chen, Jing Wang, Shenlin Huang.  (2024)  Synthesis and antitumor activity of new series of isopimaric heterocyclic sulfonamides derivatives.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2024.120300]