4-nitro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide , CAS No.202342-22-1

CAS: 202342-22-1 Cat. No.: N668737 Peso molecular: 440.1 PubChem CID: 2830271

Synonyms

AMG2504 | AMG-2504 | 4-nitro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide | Benzamide, 4-nitro-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]- | 4-nitro-n-(2,2,2-trichloro-1-((4-chlorophenyl)sulfanyl)ethyl)benzamide | 4-nitro-N-[2,2,2

Storage

Room temperature

Specifications

Sinónimos

AMG2504 | AMG-2504 | 4-nitro-N-{2, 2, 2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide | Benzamide, 4-nitro-N-[2, 2, 2-trichloro-1-[(4-chlorophenyl)thio]ethyl]- | 4-nitro-n-(2, 2, 2-trichloro-1-((4-chlorophenyl)sulfanyl)ethyl)benzamide | 4-nitro-N-[2, 2, 2

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 5.9

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)NC(C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
• InChIKey: DNTIPHKVCXUYRM-UHFFFAOYSA-N
• INCHI: 1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)NC(C(Cl)(Cl)Cl)SC2=CC=C(C=C2)Cl)[N+](=O)[O-]
• PubChem CID: 2830271
• Peso molecular: 440.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides Alkyl chlorides Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Alkylarylthioether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic oxoazanium - Thioether - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (3 Activities)

Discover Target: TRPA1

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 440.100 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 439.914 Da
• Monoisotopic Mass: 437.917 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 470.000
• 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