L 745337 - ≥95% , CAS No.158205-05-1

CAS: 158205-05-1 Cat. No.: L1323042 PubChem CID: 9799453

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=C(C=C(C=C3)F)F

IUPAC Name

N-[6-(2,4-difluorophenyl)sulfanyl-1-oxo-2,3-dihydroinden-5-yl]methanesulfonamide

InChIKey

HDUWKQUHMUSICC-UHFFFAOYSA-N

INCHI

1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3

Isomeri SMILES

CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=C(C=C(C=C3)F)F

CAS alternativo

158205-05-1

PubChem CID

9799453

Termini MeSH

5-methanesulfonamido-6-(2,4-difluorothiophenyl)-1-indanone;L 745,337;L 745337;L-745,337;L-745337

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Diarylthioethers Sulfanilides Thiophenol ethers Aryl alkyl ketones Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Aminosulfonyl compounds Sulfenyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Diarylthioether - Sulfanilide - Aryl thioether - Thiophenol ether - Aryl ketone - Aryl alkyl ketone - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring 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

• Peso molecolare: 369.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 369.03 Da
• Monoisotopic Mass: 369.03 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 580.000
• 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