N-(3-(5-Bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide - ≥98% , CAS No.918504-27-5

CAS: 918504-27-5 Cat. No.: N195843 Molecular Weight: 458.28 EC Number: 806-749-7

GRADE & PURITY ≥98%

Synonyms

BCP12307 | 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]- | Propane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]amide | propane-1-sulfonic acid [3-(5-bromo-1h-pyrr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BCP12307 | 1-Propanesulfonamide, N-[3-[(5-bromo-1H-pyrrolo[2, 3-b]pyridin-3-yl)carbonyl]-2, 4-difluorophenyl]- | Propane-1-sulfonic acid [3-(5-bromo-1H-pyrrolo[2, 3-b]pyridine-3-carbonyl)-2, 4-difluorophenyl]amide | propane-1-sulfonic acid [3-(5-bromo-1h-pyrr

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Br)F
• IUPAC Name: N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
• InChIKey: TVFGCDQPUZGXMQ-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
• Isomeric SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Br)F
• Molecular Weight: 458.28
• Reaxy-Rn: 12833074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12833074&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Sulfanilides Pyrrolopyridines Benzoyl derivatives Fluorobenzenes Pyridines and derivatives Organosulfonamides Organic sulfonamides Aryl fluorides Aryl bromides Substituted pyrroles Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Vinylogous halides Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Sulfanilide - Pyrrolopyridine - Benzoyl - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Substituted pyrrole - Organosulfonic acid amide - Organic sulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrrole - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organofluoride - Organobromide - Organohalogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 458.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 456.991 Da
• Monoisotopic Mass: 456.991 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 648.000
• 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