N-(4-fluoro-3-nitrophenyl)-2-(pyridin-2-ylthio)acetamide - ≥97% , CAS No.401574-09-2

CAS: 401574-09-2 Cat. No.: N1057876 PubChem CID: 2059919

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)SCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: N-(4-fluoro-3-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
• InChIKey: AIAIYCITUDYVFT-UHFFFAOYSA-N
• INCHI: 1S/C13H10FN3O3S/c14-10-5-4-9(7-11(10)17(19)20)16-12(18)8-21-13-3-1-2-6-15-13/h1-7H,8H2,(H,16,18)
• Isomeric SMILES: C1=CC=NC(=C1)SCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
• Alternate CAS: 401574-09-2
• PubChem CID: 2059919

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Alkylarylthioethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Thioether - Sulfenyl compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Molecular Weight: 307.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 307.043 Da
• Monoisotopic Mass: 307.043 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 380.000
• 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