WAY-223539 - ≥98% , CAS No.13729-79-8

CAS: 13729-79-8 Cat. No.: W418293 분자식: C₁₄H₁₅NO₄ 분자량: 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

개요

BRD4 inhibitor

Specifications

동의어

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

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

ALogP

1.77

HBD 수

1

회전 가능한 결합

5

이름과 식별자

Pubchem Sid

488194623

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194623

정식 스마일

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

이성체 SMILES

CC1CN(CCC1=O)S(=O)(=O)C2=CC=C(C=C2)C

PubChem CID

3865867

분자량

261.2732

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10