N-(5-chloropyridin-2-yl)-2-(4-cyanobenzamido)-5-methoxybenzamide - ≥97% , CAS No.330942-01-3

CAS: 330942-01-3 Cat. No.: N1037047 Molecular Weight: 406.8 PubChem CID: 22596384

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C#N)C(=O)NC3=NC=C(C=C3)Cl
• IUPAC Name: N-(5-chloropyridin-2-yl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
• InChIKey: LXFSCSJMDZZGDN-UHFFFAOYSA-N
• INCHI: 1S/C21H15ClN4O3/c1-29-16-7-8-18(25-20(27)14-4-2-13(11-23)3-5-14)17(10-16)21(28)26-19-9-6-15(22)12-24-19/h2-10,12H,1H3,(H,25,27)(H,24,26,28)
• Isomeric SMILES: COC1=CC(=C(C=C1)NC(=O)C2=CC=C(C=C2)C#N)C(=O)NC3=NC=C(C=C3)Cl
• PubChem CID: 22596384
• Molecular Weight: 406.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzonitriles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Aryl chlorides Pyridines and derivatives Imidolactams Heteroaromatic compounds Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Nitriles Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzonitrile - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Cyanide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 406.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 406.083 Da
• Monoisotopic Mass: 406.083 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 629.000
• 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