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7-(benzenesulfonyl)-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine - 97%, high purity , CAS No.1131992-22-7
Basic Description
Synonyms
1131992-22-7 | 2,4-Dichloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine | 7-(Benzenesulfonyl)-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine | 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine | MFCD21604276 | SCHEMBL3653359 | ZGWRYMWYEXGDNI-UHFFFAOYSA-N | DTXSID10
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Pyrrolo[2,3-d]pyrimidines Benzenesulfonyl compounds 2-halopyrimidines Substituted pyrroles Aryl chlorides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzenesulfonamide - Pyrrolo[2,3-d]pyrimidine - Benzenesulfonyl group - Pyrrolopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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.
Names and Identifiers
IUPAC Name
7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine
INCHI
InChI=1S/C12H7Cl2N3O2S/c13-10-9-6-7-17(11(9)16-12(14)15-10)20(18,19)8-4-2-1-3-5-8/h1-7H
InChIKey
ZGWRYMWYEXGDNI-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=C(N=C3Cl)Cl
Isomeric SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=C(N=C3Cl)Cl
Molecular Weight
328.17
Reaxy-Rn
19074666
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19074666&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
328.200 g/mol
XLogP3
3.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
326.964 Da
Monoisotopic Mass
326.964 Da
Topological Polar Surface Area
73.200 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
450.000
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
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