LX-2343 - ≥98% , CAS No.333745-53-2

CAS: 333745-53-2 Cat. No.: L276484 Molecular Weight: 474.91

GRADE & PURITY ≥98%

Synonyms

N-(benzo[d][1,3]dioxol-5-yl)-2-(N-(5-chloro-2-methoxyphenyl)phenylsulfonamido)acetamide | 2-[N-(Benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Shipped at Room Temperature. Store at -20°C long term.

Specifications

Synonyms

N-(benzo[d][1, 3]dioxol-5-yl)-2-(N-(5-chloro-2-methoxyphenyl)phenylsulfonamido)acetamide | 2-[N-(Benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1, 3-benzodioxol-5-yl)acetamide

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

BACE1 enzyme inhibitor (IC 50 = 11.43±0.36 μM). Inhibits Abeta production in cell models. Promotes Abeta clearance via autophagy in cellular models. Non-ATP competitive PI3K inhibitor. Reduces cognitive defects in animal models

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760361
• Canonical Smiles: COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
• InChIKey: ZGYSGIYKAVUVOR-UHFFFAOYSA-N
• INCHI: 1S/C22H19ClN2O6S/c1-29-19-9-7-15(23)11-18(19)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-16-8-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
• Isomeric SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC=C4
• Molecular Weight: 474.91
• Reaxy-Rn: 30054581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30054581&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Alpha amino acids and derivatives Benzenesulfonyl compounds Benzodioxoles Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes N-arylamides Chlorobenzenes Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Oxacyclic compounds Acetals Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzodioxole - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Chemical and Physical Properties

• Molecular Weight: 474.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 474.065 Da
• Monoisotopic Mass: 474.065 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 741.000
• 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