N-(2,4-Dichlorophenyl)-2-[(4-methyl-1-phthalazinyl)sulfanyl]acetamide , CAS No.337925-50-5

CAS: 337925-50-5 Cat. No.: N937135 Peso molecular: 378.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN=C(C2=CC=CC=C12)SCC(=O)NC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: N-(2,4-dichlorophenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
• InChIKey: MHZYFKZBNOSZES-UHFFFAOYSA-N
• INCHI: 1S/C17H13Cl2N3OS/c1-10-12-4-2-3-5-13(12)17(22-21-10)24-9-16(23)20-15-7-6-11(18)8-14(15)19/h2-8H,9H2,1H3,(H,20,23)
• Peso molecular: 378.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Anilides N-arylamides Dichlorobenzenes Alkylarylthioethers Pyridazines and derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazine - Anilide - Aryl thioether - 1,3-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Thioether - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Organic oxide - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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

Propiedades químicas y físicas

• Peso molecular: 378.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 377.016 Da
• Monoisotopic Mass: 377.016 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 442.000
• 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