N-[4-(4-morpholinyl)phenyl]-3-(1-pyrrolidinylsulfonyl)benzamide , CAS No.637326-18-2

CAS: 637326-18-2 Cat. No.: N981382 Peso molecular: 415.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)N4CCOCC4
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
• InChIKey: YQLSIQJUIGXXSD-UHFFFAOYSA-N
• INCHI: 1S/C21H25N3O4S/c25-21(22-18-6-8-19(9-7-18)23-12-14-28-15-13-23)17-4-3-5-20(16-17)29(26,27)24-10-1-2-11-24/h3-9,16H,1-2,10-15H2,(H,22,25)
• Peso molecular: 415.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylmorpholines Benzenesulfonamides Benzamides Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Organosulfonamides Sulfonyls Pyrrolidines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylmorpholine - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Oxazinane - Organosulfonic acid amide - Morpholine - Organosulfonic acid or derivatives - Pyrrolidine - Organic sulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 415.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 415.157 Da
• Monoisotopic Mass: 415.157 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 645.000
• 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