N-(4-bromophenyl)-2-(pyridin-2-ylsulfanyl)acetamide - ≥90% , CAS No.219139-09-0

CAS: 219139-09-0 Cat. No.: N982803 Molecular Weight: 323.22 EC Number: 148-696-6 PubChem CID: 687272

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)SCC(=O)NC2=CC=C(C=C2)Br
• IUPAC Name: N-(4-bromophenyl)-2-pyridin-2-ylsulfanylacetamide
• InChIKey: PHZDIWOVOBLDKH-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrN2OS/c14-10-4-6-11(7-5-10)16-12(17)9-18-13-3-1-2-8-15-13/h1-8H,9H2,(H,16,17)
• Isomeric SMILES: C1=CC=NC(=C1)SCC(=O)NC2=CC=C(C=C2)Br
• PubChem CID: 687272
• Molecular Weight: 323.22

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: Anilides
• Alternative Parents: N-arylamides Bromobenzenes Alkylarylthioethers Pyridines and derivatives Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Aryl thioether - N-arylamide - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Thioether - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organosulfur compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 323.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 321.978 Da
• Monoisotopic Mass: 321.978 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 270.000
• 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