2-{[2-(2,4-dichloro-5-isopropoxyanilino)-2-oxoethyl]sulfonyl}-N-methylacetamide , CAS No.341964-56-5

CAS: 341964-56-5 Cat. No.: D1230275 Molecular Weight: 397.28 PubChem CID: 2765554

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=C(C(=C1)NC(=O)CS(=O)(=O)CC(=O)NC)Cl)Cl
• IUPAC Name: 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfonyl-N-methylacetamide
• InChIKey: JPSUMLDTIZRIOO-UHFFFAOYSA-N
• INCHI: 1S/C14H18Cl2N2O5S/c1-8(2)23-12-5-11(9(15)4-10(12)16)18-14(20)7-24(21,22)6-13(19)17-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H,18,20)
• Isomeric SMILES: CC(C)OC1=C(C=C(C(=C1)NC(=O)CS(=O)(=O)CC(=O)NC)Cl)Cl
• PubChem CID: 2765554
• Molecular Weight: 397.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Sulfones Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 397.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 396.031 Da
• Monoisotopic Mass: 396.031 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 550.000
• 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