WAY-313309 - ≥98% , CAS No.328027-12-9

CAS: 328027-12-9 Cat. No.: W416941 Summenformel: C₂₁H₂₂N₄O₄S Molekulargewicht: 426.49 PubChem CID: 1144631

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

inhibitors of voltage-gated sodium channels; inhibitors of voltage-gated sodium channels.

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.731

HBD-Zahl

2

Rotationsfähige Bindung

7

Namen und Kennungen

Pubchem Sid

504760397

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760397

Kanonisches Lächeln

CC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC(=CC(=N3)C)C

IUPAC Name

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(2-methylphenoxy)acetamide

InChIKey

LHRCYEYHADVEBT-UHFFFAOYSA-N

INCHI

1S/C21H22N4O4S/c1-14-6-4-5-7-19(14)29-13-20(26)24-17-8-10-18(11-9-17)30(27,28)25-21-22-15(2)12-16(3)23-21/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)

Isomere SMILES

CC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC(=CC(=N3)C)C

PubChem CID

1144631

Molekulargewicht

426.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Anilides Benzenesulfonyl compounds N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Toluenes Organosulfonamides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Toluene - Organosulfonic acid amide - Pyrimidine - Organosulfonic acid or derivatives - Sulfonyl - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 426.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 426.136 Da
• Monoisotopic Mass: 426.136 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 650.000
• 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