N-(3-Chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide - ≥95% , CAS No.4029-41-8

CAS: 4029-41-8 Cat. No.: N193251 Molecular Weight: 333.79

GRADE & PURITY ≥95%

Synonyms

F2158-2236 | STL468857 | EN300-02019 | BDBM45850 | N-(3-chloroquinoxalin-2-yl)-4-methylbenzene-1-sulfonamide | MLS-0090835.0001 | N-(3-Chloro-quinoxalin-2-yl)-4-methyl-benzenesulfonamide | N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide | n-(3-chlo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F2158-2236 | STL468857 | EN300-02019 | BDBM45850 | N-(3-chloroquinoxalin-2-yl)-4-methylbenzene-1-sulfonamide | MLS-0090835.0001 | N-(3-Chloro-quinoxalin-2-yl)-4-methyl-benzenesulfonamide | N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide | n-(3-chlo

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191059
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2Cl
• IUPAC Name: N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide
• InChIKey: MDPCPLUKDJWCIZ-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClN3O2S/c1-10-6-8-11(9-7-10)22(20,21)19-15-14(16)17-12-4-2-3-5-13(12)18-15/h2-9H,1H3,(H,18,19)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2Cl
• Molecular Weight: 333.79
• Reaxy-Rn: 690749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=690749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Quinoxalines Benzenesulfonamides Benzenesulfonyl compounds Pyrazines Organosulfonamides Imidolactams Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-toluenesulfonamide - Diazanaphthalene - Benzenesulfonamide - Quinoxaline - Benzenesulfonyl group - Aryl chloride - Aryl halide - Pyrazine - Organosulfonic acid amide - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Associated Targets(Human)

GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)

Discover Target: GAPDH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 333.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 333.034 Da
• Monoisotopic Mass: 333.034 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 474.000
• 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

References

1. Haoyu Lei, Yuling Hu, Gongke Li.  (2018)  Magnetic poly(phenylene ethynylene) conjugated microporous polymer microspheres for bactericides enrichment and analysis by ultra-high performance liquid chromatography-tandem mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30384964] [10.1016/j.chroma.2018.10.043]