WAY-354574 - ≥98% , CAS No.851873-40-0

CAS: 851873-40-0 Cat. No.: W418377 Fórmula: C₂₀H₂₃ClN₂O₃S Peso molecular: 406.92622 PubChem CID: 2526079

GRADE & PURITY ≥98%

Storage

Room temperature

Visão geral

SIRT2 enzyme inhibitors

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Propriedades do produto

ALogP

3.776

Contagem HBD

1

Ligação rotativa

5

Nomes e identificadores

Pubchem Sid

488192137

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192137

Sorrisos canónicos

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NCC3=CC(=CC=C3)Cl

IUPAC Name

3-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide

InChIKey

KBOSWQKMRZDVNV-UHFFFAOYSA-N

INCHI

1S/C20H23ClN2O3S/c21-18-9-5-7-16(13-18)15-22-20(24)17-8-6-10-19(14-17)27(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12,15H2,(H,22,24)

SMILES isoméricas

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NCC3=CC(=CC=C3)Cl

PubChem CID

2526079

Peso molecular

406.92622

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Azepanes Chlorobenzenes Organosulfonamides Aryl chlorides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylbenzamide - Benzenesulfonamide - Benzenesulfonyl group - Benzoyl - Azepane - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organohalogen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 406.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 406.112 Da
• Monoisotopic Mass: 406.112 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 585.000
• 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