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

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

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

activator of PKM2;

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 2.246
• Legame rotabile: 4

Nomi e identificatori

• Pubchem Sid: 528768002
• Sorrisi canonici: 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
• Isomeri SMILES: CN1C2=C(C=C(C=C2)S(=O)(=O)N(C)CC3=CC=CC=C3)OC1=O
• PubChem CID: 701128
• Peso molecolare: 332.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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