Benzamide, 4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]- , CAS No.297141-26-5

CAS: 297141-26-5 Cat. No.: B668848 Molecular Weight: 409.2

Synonyms

Benzamide, 4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]- | 4-methyl-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide | BDBM50318461 | AKOS001586528 | AKOS021984049 | Benzamide,4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio

Storage

Room temperature

Specifications

Synonyms

Benzamide, 4-methyl-N-[2, 2, 2-trichloro-1-[(4-chlorophenyl)thio]ethyl]- | 4-methyl-N-{2, 2, 2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide | BDBM50318461 | AKOS001586528 | AKOS021984049 | Benzamide, 4-methyl-N-[2, 2, 2-trichloro-1-[(4-chlorophenyl)thio

Storage

Room temperature

Product Properties

• ALogP: 6.4

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl
• IUPAC Name: 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
• InChIKey: OCAGWVPJUUSEHZ-UHFFFAOYSA-N
• INCHI: 1S/C16H13Cl4NOS/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)23-13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl
• Molecular Weight: 409.2
• Reaxy-Rn: 24440262
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24440262&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: p-Toluamides Thiophenol ethers Benzoyl derivatives Chlorobenzenes Alkylarylthioethers Aryl chlorides Secondary carboxylic acid amides Sulfenyl compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - P-toluamide - Toluamide - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Thioether - Sulfenyl compound - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

Associated Targets(Human)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 409.200 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 408.944 Da
• Monoisotopic Mass: 406.947 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1