methyl 7-(benzenesulfonyl)-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate - ≥97% , CAS No.1638767-60-8

CAS: 1638767-60-8 Cat. No.: M635676 Molecular Weight: 386.2 PubChem CID: 118997982

GRADE & PURITY ≥97%

Synonyms

7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 2,4-dichloro-7-(phenylsulfonyl)-, methyl ester | Methyl2,4-dichloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate | 2,4-Dichloro-7-(phenylsulfonyl)-7h-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7H-Pyrrolo[2, 3-d]pyrimidine-6-carboxylic acid, 2, 4-dichloro-7-(phenylsulfonyl)-, methyl ester | Methyl2, 4-dichloro-7-(phenylsulfonyl)-7H-pyrrolo[2, 3-d]pyrimidine-6-carboxylate | 2, 4-Dichloro-7-(phenylsulfonyl)-7h-pyrrolo[2, 3-d]pyrimidine-6-carboxylic acid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)N=C(N=C2Cl)Cl
• IUPAC Name: methyl 7-(benzenesulfonyl)-2,4-dichloropyrrolo[2,3-d]pyrimidine-6-carboxylate
• InChIKey: PKHCQAGHQIACFK-UHFFFAOYSA-N
• INCHI: 1S/C14H9Cl2N3O4S/c1-23-13(20)10-7-9-11(15)17-14(16)18-12(9)19(10)24(21,22)8-5-3-2-4-6-8/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)N=C(N=C2Cl)Cl
• Alternate CAS: 1638767-60-8
• PubChem CID: 118997982
• Molecular Weight: 386.2

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: Alpha amino acids and derivatives Pyrrolopyrimidines Pyrroline carboxylic acids Pyrrole carboxylic acids and derivatives Fatty acid esters 2-halopyrimidines Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Methyl esters Heteroaromatic compounds Enoate esters Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Chloroalkenes Azacyclic compounds Amidines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Alpha-amino acid or derivatives - Pyrrolopyrimidine - Pyrroline carboxylic acid or derivatives - Pyrroline carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - 2-halopyrimidine - Halopyrimidine - Fatty acid ester - Fatty acyl - Substituted pyrrole - Pyrimidine - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrroline - Pyrrole - Carboxylic acid ester - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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: 386.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 384.969 Da
• Monoisotopic Mass: 384.969 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 579.000
• 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