WAY-223539 - ≥98% , CAS No.13729-79-8

CAS: 13729-79-8 Cat. No.: W418293 Molecular Weight: 261.2732 PubChem CID: 3865867

GRADE & PURITY ≥98%

Synonyms

3-Methyl-1-[(4-methylphenyl)sulfonyl]-4-piperidinone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BRD4 inhibitor

Specifications

Synonyms

3-Methyl-1-[(4-methylphenyl)sulfonyl]-4-piperidinone

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.

Purity

≥98%

Product Properties

• ALogP: 1.77
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488194623
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194623
• Canonical Smiles: CC1CN(CCC1=O)S(=O)(=O)C2=CC=C(C=C2)C
• IUPAC Name: 3-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
• InChIKey: CEGLVGHCQTVTGP-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO3S/c1-10-3-5-12(6-4-10)18(16,17)14-8-7-13(15)11(2)9-14/h3-6,11H,7-9H2,1-2H3
• Isomeric SMILES: CC1CN(CCC1=O)S(=O)(=O)C2=CC=C(C=C2)C
• PubChem CID: 3865867
• Molecular Weight: 261.2732

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Piperidinones Organosulfonamides Sulfonyls Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Piperidinone - Piperidine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Cyclic ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

• DMSO(mM) Max Solubility: 10