N-[4-(Piperazine-1-sulfonyl)-phenyl]-acetamide - ≥95% , CAS No.100318-71-6

CAS: 100318-71-6 Cat. No.: N1067724 Peso molecular: 283.34 PubChem CID: 1133636

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCNCC2
• IUPAC Name: N-(4-piperazin-1-ylsulfonylphenyl)acetamide
• InChIKey: HMBMCJNYWPOZKR-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O3S/c1-10(16)14-11-2-4-12(5-3-11)19(17,18)15-8-6-13-7-9-15/h2-5,13H,6-9H2,1H3,(H,14,16)
• Isómeros SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCNCC2
• PubChem CID: 1133636
• Peso molecular: 283.34

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: Acetanilides N-acetylarylamines Benzenesulfonyl compounds Piperazines Organosulfonamides Sulfonyls Acetamides Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - N-acetylarylamine - Benzenesulfonyl group - Anilide - N-arylamide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Acetamide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen 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: 283.350 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.099 Da
• Monoisotopic Mass: 283.099 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 404.000
• 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