2-((2,5-dichloropyrimidin-4-yl)amino)-N-methylbenzenesulfonamide - ≥95% , CAS No.761440-11-3

CAS: 761440-11-3 Cat. No.: D1040006 PubChem CID: 58748359

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
• IUPAC Name: 2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
• InChIKey: CUBHDXYOAVGZNN-UHFFFAOYSA-N
• INCHI: 1S/C11H10Cl2N4O2S/c1-14-20(18,19)9-5-3-2-4-8(9)16-10-7(12)6-15-11(13)17-10/h2-6,14H,1H3,(H,15,16,17)
• Isomeric SMILES: CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
• PubChem CID: 58748359

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 Aniline and substituted anilines Aminopyrimidines and derivatives 2-halopyrimidines Organosulfonamides Imidolactams Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Secondary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organic nitrogen 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: 333.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 331.99 Da
• Monoisotopic Mass: 331.99 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 417.000
• 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