2,4-Dichloro-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine - ≥98% , CAS No.934524-10-4

CAS: 934524-10-4 Cat. No.: D188389 Molecular Weight: 342.2

GRADE & PURITY ≥98%

Synonyms

2,4-Dichloro-7-(p-tolylsulfonyl)pyrrolo[2,3-d]pyrimidine | MFCD13193624 | C13H9Cl2N3O2S | FT-0699234 | A859772 | DTXSID30705152 | 2,4-dichloro-7-tosyl-pyrrolo[2,3-d]pyrimidine | 44TZH2Y76U | BCP14551 | 2,4-Dichloro-7-(4-methylbenzene-1-sulfonyl)-7H-pyrrol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-Dichloro-7-(p-tolylsulfonyl)pyrrolo[2, 3-d]pyrimidine | MFCD13193624 | C13H9Cl2N3O2S | FT-0699234 | A859772 | DTXSID30705152 | 2, 4-dichloro-7-tosyl-pyrrolo[2, 3-d]pyrimidine | 44TZH2Y76U | BCP14551 | 2, 4-Dichloro-7-(4-methylbenzene-1-sulfonyl)-7H-pyrrol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771278
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771278
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=C(N=C3Cl)Cl
• IUPAC Name: 2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
• InChIKey: DTDGVNQSPAWHTH-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2N3O2S/c1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18/h2-7H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=C(N=C3Cl)Cl
• Molecular Weight: 342.2
• Reaxy-Rn: 15485415
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15485415&ln=

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: Tosyl compounds Pyrrolo[2,3-d]pyrimidines Benzenesulfonyl compounds 2-halopyrimidines Substituted pyrroles Aryl chlorides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Pyrrolo[2,3-d]pyrimidine - Benzenesulfonyl group - Pyrrolopyrimidine - 2-halopyrimidine - Halopyrimidine - Toluene - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 342.200 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 340.979 Da
• Monoisotopic Mass: 340.979 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 476.000
• 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