N-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)propanamide - ≥98% , CAS No.302951-48-0

CAS: 302951-48-0 Cat. No.: N1009763 Molecular Weight: 309.340

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2)C
• IUPAC Name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
• InChIKey: ZEFAIIMWAHCEND-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O4S/c1-3-13(17)14-10-4-6-11(7-5-10)21(18,19)16-12-8-9(2)20-15-12/h4-8H,3H2,1-2H3,(H,14,17)(H,15,16)
• Molecular Weight: 309.340

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 Anilides N-arylamides Organosulfonamides Imidolactams Isoxazoles Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - N-arylamide - Organosulfonic acid amide - Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - 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: 309.340 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 309.078 Da
• Monoisotopic Mass: 309.078 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 455.000
• 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