Cl 13850 - ≥95% , CAS No.13018-60-5

CAS: 13018-60-5 Cat. No.: C1314972 分子式: C₈H₁₄N₄O₃S₂ 分子量: 278.4 EC番号: 840-161-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C
• IUPAC Name: N-[5-(tert-butylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide
• InChIKey: XQSQJQIWDZTQCE-UHFFFAOYSA-N
• INCHI: 1S/C8H14N4O3S2/c1-5(13)9-6-10-11-7(16-6)17(14,15)12-8(2,3)4/h12H,1-4H3,(H,9,10,13)
• 分子量: 278.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiadiazole sulfonamides
• Alternative Parents: N-acetylarylamines Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - 1,3,4-thiadiazole-2-sulfonamide - N-arylamide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Acetamide - Aminosulfonyl compound - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide 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

化学的性質と物理的性質

• 分子量: 278.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 278.051 Da
• Monoisotopic Mass: 278.051 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385.000
• 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