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

CAS: 851873-40-0 Cat. No.: W418377 Formula: C₂₀H₂₃ClN₂O₃S Molecular Weight: 406.92622 PubChem CID: 2526079

GRADE & PURITY ≥98%

Storage

Room temperature

Overview

SIRT2 enzyme inhibitors

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 3.776
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 488192137
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192137
• Canonical Smiles: 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)
• Isomeric SMILES: C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NCC3=CC(=CC=C3)Cl
• PubChem CID: 2526079
• Molecular Weight: 406.92622

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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