N-allyl-2-{[(4-chlorophenyl)sulfonyl]anilino}acetamide - ≥90% , CAS No.339102-56-6

CAS: 339102-56-6 Cat. No.: N967964 Molecular Weight: 364.85 PubChem CID: 2176872

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C=CCNC(=O)CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 2-(N-(4-chlorophenyl)sulfonylanilino)-N-prop-2-enylacetamide
• InChIKey: NBAKQXWVYISGED-UHFFFAOYSA-N
• INCHI: 1S/C17H17ClN2O3S/c1-2-12-19-17(21)13-20(15-6-4-3-5-7-15)24(22,23)16-10-8-14(18)9-11-16/h2-11H,1,12-13H2,(H,19,21)
• Isomeric SMILES: C=CCNC(=O)CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 2176872
• Molecular Weight: 364.85

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Alpha amino acids and derivatives Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 364.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 364.065 Da
• Monoisotopic Mass: 364.065 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• 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