WAY-223539 - ≥98% , CAS No.13729-79-8

CAS: 13729-79-8 Cat. No.: W418293 Formule: C₁₄H₁₅NO₄ Poids moléculaire: 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

Vue d’ensemble

BRD4 inhibitor

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

• ALogP: 1.77
• Nombre de HBD: 1
• Liaison rotative: 5

Noms et identifiants

• Pubchem Sid: 488194623
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194623
• Sourires canoniques: 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
• Isomères SMILES: CC1CN(CCC1=O)S(=O)(=O)C2=CC=C(C=C2)C
• PubChem CID: 3865867
• Poids moléculaire: 261.2732

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10