WAY-320049 - ≥98% , CAS No.298193-11-0

CAS: 298193-11-0 Cat. No.: W418065 Fórmula: C₁₃H₁₇NO₃S Peso molecular: 267.34398 PubChem CID: 766932

GRADE & PURITY ≥98%

Synonyms

1-[(2,4,6-trimethylphenyl)sulfonyl]pyrrolidin-2-one | 1-(Mesitylsulfonyl)pyrrolidin-2-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

modulate mitochondrial reactive oxygen species production; Mycobacterium tuberculosis shikimate kinase inhibitors;

Specifications

Sinónimos

1-[(2,4,6-trimethylphenyl)sulfonyl]pyrrolidin-2-one | 1-(Mesitylsulfonyl)pyrrolidin-2-one

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

ALogP

2.445

Enlace rotable

2

Nombres e identificadores

Pubchem Sid

504760116

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760116

Sonrisas canónicas

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2=O)C

IUPAC Name

1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-one

InChIKey

UVXZHJFRFIKQMT-UHFFFAOYSA-N

INCHI

1S/C13H17NO3S/c1-9-7-10(2)13(11(3)8-9)18(16,17)14-6-4-5-12(14)15/h7-8H,4-6H2,1-3H3

Isómeros SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCCC2=O)C

PubChem CID

766932

Peso molecular

267.34398

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Pyrrolidine-2-ones Sulfonyls Organosulfonic acids and derivatives Lactams Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 267.350 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.093 Da
• Monoisotopic Mass: 267.093 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 414.000
• 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