4-(2,4-dichlorophenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]butanamide , CAS No.326022-68-8

CAS: 326022-68-8 Cat. No.: D949097 Peso molecular: 457.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCCOC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
• InChIKey: QZCTXDSCFWPDDC-UHFFFAOYSA-N
• INCHI: 1S/C20H22Cl2N2O4S/c21-15-5-10-19(18(22)14-15)28-13-3-4-20(25)23-16-6-8-17(9-7-16)29(26,27)24-11-1-2-12-24/h5-10,14H,1-4,11-13H2,(H,23,25)
• Peso molecular: 457.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Anilides Benzenesulfonyl compounds Dichlorobenzenes N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Fatty amides Organosulfonamides Aryl chlorides Sulfonyls Pyrrolidines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Anilide - Benzenesulfonyl group - 1,3-dichlorobenzene - Phenol ether - N-arylamide - Phenoxy compound - Chlorobenzene - Alkyl aryl ether - Halobenzene - Aryl halide - Fatty acyl - Aryl chloride - Organosulfonic acid amide - Fatty amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked 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

Propiedades químicas y físicas

• Peso molecular: 457.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 456.068 Da
• Monoisotopic Mass: 456.068 Da
• Topological Polar Surface Area: 84.100 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