N-(2-(Methylsulfonyl)phenyl)acetamide - ≥97% , CAS No.20628-27-7

CAS: 20628-27-7 Cat. No.: I168445 Molecular Weight: 213.25 EC Number: 681-555-1

GRADE & PURITY ≥97%

Synonyms

N-Acetyl-2-(methylsulphonyl)aniline | N-Acetyl-2-(methylsulfonyl)aniline | Acetamide, N-[2-(methylsulfonyl)phenyl]- | A879526 | AM806851 | Oprea1_677794 | SCHEMBL1644002 | 2'-Methylsulfonylacetanilide | N-(2-(Methylsulfonyl)phenyl)acetamide | PS-5482 | 2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-Acetyl-2-(methylsulphonyl)aniline | N-Acetyl-2-(methylsulfonyl)aniline | Acetamide, N-[2-(methylsulfonyl)phenyl]- | A879526 | AM806851 | Oprea1_677794 | SCHEMBL1644002 | 2'-Methylsulfonylacetanilide | N-(2-(Methylsulfonyl)phenyl)acetamide | PS-5482 | 2-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760242
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760242
• Canonical Smiles: CC(=O)NC1=CC=CC=C1S(=O)(=O)C
• IUPAC Name: N-(2-methylsulfonylphenyl)acetamide
• InChIKey: NGWCPCSZLLJKPD-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
• Isomeric SMILES: CC(=O)NC1=CC=CC=C1S(=O)(=O)C
• WGK Germany: 3
• Molecular Weight: 213.25
• Reaxy-Rn: 2646414
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2646414&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzenesulfonyl compounds Sulfones Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Benzenesulfonyl group - N-arylamide - Sulfone - Acetamide - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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

• Melt Point(°C): 146-148°
• Molecular Weight: 213.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.046 Da
• Monoisotopic Mass: 213.046 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 305.000
• 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