2-bromo-7-iodo-5-(4-methylbenzenesulfonyl)-5H-pyrrolo[2,3-b]pyrazine - ≥97% , CAS No.875781-45-6

CAS: 875781-45-6 Cat. No.: B177856 Molecular Weight: 478.1

GRADE & PURITY ≥97%

Synonyms

US10485800, Example 36 | 2-BROMO-7-IODO-5-TOSYL-5H-PYRROLO[2,3-B]PYRAZINE | 2-Bromo-7-iodo-5-(4-methylbenzene-1-sulfonyl)-5H-pyrrolo[2,3-b]pyrazine | MFCD11109459 | AMY5607 | BDBM420062 | SCHEMBL721584 | A842279 | CS1485 | 2-bromo-7-iodo-5-(4-methylbenzen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

US10485800, Example 36 | 2-BROMO-7-IODO-5-TOSYL-5H-PYRROLO[2, 3-B]PYRAZINE | 2-Bromo-7-iodo-5-(4-methylbenzene-1-sulfonyl)-5H-pyrrolo[2, 3-b]pyrazine | MFCD11109459 | AMY5607 | BDBM420062 | SCHEMBL721584 | A842279 | CS1485 | 2-bromo-7-iodo-5-(4-methylbenzen

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=NC(=CN=C32)Br)I
• IUPAC Name: 2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
• InChIKey: QONWBLJGJMTBKI-UHFFFAOYSA-N
• INCHI: 1S/C13H9BrIN3O2S/c1-8-2-4-9(5-3-8)21(19,20)18-7-10(15)12-13(18)16-6-11(14)17-12/h2-7H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=NC(=CN=C32)Br)I
• Molecular Weight: 478.1
• Reaxy-Rn: 14515772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14515772&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 Pyrrolopyrazines Benzenesulfonyl compounds Aryl bromides Substituted pyrroles Pyrazines Aryl iodides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organobromides Organoiodides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Pyrrolopyrazine - Toluene - Aryl bromide - Aryl halide - Aryl iodide - Pyrazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organoiodide - Organobromide - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 478.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 476.864 Da
• Monoisotopic Mass: 476.864 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 478.000
• 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