2-[(4-aminophenyl)sulfanyl]-N-(4-bromophenyl)acetamide , CAS No.882080-04-8

CAS: 882080-04-8 Cat. No.: A1262996 Molecular Weight: 337.24 EC Number: 123-260-8 PubChem CID: 3330652

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)SCC(=O)NC2=CC=C(C=C2)Br
• IUPAC Name: 2-(4-aminophenyl)sulfanyl-N-(4-bromophenyl)acetamide
• InChIKey: PACVUCFBJXDJNI-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrN2OS/c15-10-1-5-12(6-2-10)17-14(18)9-19-13-7-3-11(16)4-8-13/h1-8H,9,16H2,(H,17,18)
• Isomeric SMILES: C1=CC(=CC=C1N)SCC(=O)NC2=CC=C(C=C2)Br
• PubChem CID: 3330652
• Molecular Weight: 337.24

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: Thiophenol ethers N-arylamides Aniline and substituted anilines Bromobenzenes Alkylarylthioethers Aryl bromides Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Primary amines Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Aryl thioether - Aniline or substituted anilines - N-arylamide - Thiophenol ether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Sulfenyl compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic 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: 337.240 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 335.993 Da
• Monoisotopic Mass: 335.993 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 287.000
• 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