1-[(4-Chlorophenyl)sulfonyl]piperidine-4-carbohydrazide - ≥95% , CAS No.332400-85-8

CAS: 332400-85-8 Cat. No.: C1069305 Molecular Weight: 317.8 PubChem CID: 580731

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)NN)S(=O)(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-(4-chlorophenyl)sulfonylpiperidine-4-carbohydrazide
• InChIKey: OFPWIKXAQKSKPL-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN3O3S/c13-10-1-3-11(4-2-10)20(18,19)16-7-5-9(6-8-16)12(17)15-14/h1-4,9H,5-8,14H2,(H,15,17)
• Isomeric SMILES: C1CN(CCC1C(=O)NN)S(=O)(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 580731
• Molecular Weight: 317.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Piperidinecarboxamides Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Piperidinecarboxamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Organosulfonic acid amide - Piperidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 317.790 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 317.06 Da
• Monoisotopic Mass: 317.06 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 435.000
• 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