4-{[(4-Chlorobenzoyl)oxy]imino}-1-(phenylsulfonyl)piperidine - ≥90% , CAS No.477847-24-8

CAS: 477847-24-8 Cat. No.: C965443 Molecular Weight: 392.86 PubChem CID: 1479958

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=NOC(=O)C2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: [[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzoate
• InChIKey: ZUEXWWDGLNLRIM-UHFFFAOYSA-N
• INCHI: 1S/C18H17ClN2O4S/c19-15-8-6-14(7-9-15)18(22)25-20-16-10-12-21(13-11-16)26(23,24)17-4-2-1-3-5-17/h1-9H,10-13H2
• Isomeric SMILES: C1CN(CCC1=NOC(=O)C2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 1479958
• Molecular Weight: 392.86

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: 4-halobenzoic acids and derivatives Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Piperidines Organosulfonamides Aryl chlorides Sulfonyls Oxime esters Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Organosulfonic acid amide - Sulfonyl - Oximester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid salt - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic salt - 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: 392.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 392.06 Da
• Monoisotopic Mass: 392.06 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 608.000
• 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