2-cyano-N-(4-{[(3,4-dimethylisoxazol-5-yl)amino]sulfonyl}phenyl)acetamide , CAS No.546090-57-7

CAS: 546090-57-7 Cat. No.: C1328189 Molecular Weight: 334.36 PubChem CID: 4189377

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CC#N
• IUPAC Name: 2-cyano-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]acetamide
• InChIKey: OJRYIUWXXBRFTC-UHFFFAOYSA-N
• INCHI: 1S/C14H14N4O4S/c1-9-10(2)17-22-14(9)18-23(20,21)12-5-3-11(4-6-12)16-13(19)7-8-15/h3-6,18H,7H2,1-2H3,(H,16,19)
• Isomeric SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CC#N
• PubChem CID: 4189377
• Molecular Weight: 334.36

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 Isoxazoles Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Nitriles 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 - Azole - Isoxazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen 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: 334.350 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 334.074 Da
• Monoisotopic Mass: 334.074 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 571.000
• 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