Nav1.7 inhibitor - ≥99% , CAS No.1355631-24-1

CAS: 1355631-24-1 Cat. No.: N646570 Molecular Weight: 426.67 PubChem CID: 56589663

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Nav1.7 inhibitor (compound II), a sulfonamide, is a potent Nav1.7 inhibitor. Nav1.7 inhibitor has the potential for a wide range of disorders, particularly pain.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Nav1.7 inhibitor (compound II), a sulfonamide, is a potent Nav1.7 inhibitor. Nav1.7 inhibitor has the potential for a wide range of disorders, particularly pain.

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)Cl)COC2=CC(=C(C=C2)Cl)Cl)F
• IUPAC Name: 5-chloro-4-[(3,4-dichlorophenoxy)methyl]-2-fluoro-N-methylsulfonylbenzamide
• InChIKey: VHPXWPAGHGHDCK-UHFFFAOYSA-N
• INCHI: 1S/C15H11Cl3FNO4S/c1-25(22,23)20-15(21)10-6-12(17)8(4-14(10)19)7-24-9-2-3-11(16)13(18)5-9/h2-6H,7H2,1H3,(H,20,21)
• Isomeric SMILES: CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)Cl)COC2=CC(=C(C=C2)Cl)Cl)F
• PubChem CID: 56589663
• Molecular Weight: 426.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Organosulfonic acids and derivatives Aminosulfonyl compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Phenoxy compound - 1,2-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl chloride - Aryl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Vinylogous halide - Sulfonyl - Carboxylic acid derivative - Ether - Organic oxide - Organohalogen compound - Organochloride - Organic oxygen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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

• Solubility: DMSO : ≥ 100 mg/mL (234.37 mM)
• Molecular Weight: 426.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 424.946 Da
• Monoisotopic Mass: 424.946 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 574.000
• 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