N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-4-methoxybenzenesulfonamide , CAS No.343372-69-0

CAS: 343372-69-0 Cat. No.: N965446 Molecular Weight: 378.83 PubChem CID: 1480799

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC(=NO2)C3=CC=CC=C3Cl
• IUPAC Name: N-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-methoxybenzenesulfonamide
• InChIKey: LCAYWDANTWYSBO-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClN2O4S/c1-23-12-6-8-14(9-7-12)25(21,22)19-11-13-10-17(20-24-13)15-4-2-3-5-16(15)18/h2-10,19H,11H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC(=NO2)C3=CC=CC=C3Cl
• PubChem CID: 1480799
• Molecular Weight: 378.83

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: Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Organosulfonic acid amide - Aryl halide - Organic sulfonic acid or derivatives - Isoxazole - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Azole - Oxacycle - Azacycle - Ether - Organoheterocyclic compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 378.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 378.044 Da
• Monoisotopic Mass: 378.044 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 519.000
• 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