WAY-331603 - 10mM in DMSO , CAS No.781656-66-4

CAS: 781656-66-4 Cat. No.: W425934 Fórmula: C₁₆H₁₆N₂O₄S Peso molecular: 332.37 PubChem CID: 701128

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

activator of PKM2;

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

ALogP

2.246

Enlace rotable

4

Nombres e identificadores

Pubchem Sid

528768002

Sonrisas canónicas

CN1C2=C(C=C(C=C2)S(=O)(=O)N(C)CC3=CC=CC=C3)OC1=O

IUPAC Name

N-benzyl-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

InChIKey

YQAHCTSIMVHYRE-UHFFFAOYSA-N

INCHI

1S/C16H16N2O4S/c1-17(11-12-6-4-3-5-7-12)23(20,21)13-8-9-14-15(10-13)22-16(19)18(14)2/h3-10H,11H2,1-2H3

Isómeros SMILES

CN1C2=C(C=C(C=C2)S(=O)(=O)N(C)CC3=CC=CC=C3)OC1=O

PubChem CID

701128

Peso molecular

332.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Organosulfonamides Benzene and substituted derivatives Oxazoles Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Azole - Oxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 332.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 332.083 Da
• Monoisotopic Mass: 332.083 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 539.000
• 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