WAY-381626 - 10mM in DMSO , CAS No.379712-59-1

CAS: 379712-59-1 Cat. No.: W423716 Formule: C₂₀H₁₄Cl₂FN₃O₃S₂ Poids moléculaire: 498.38 PubChem CID: 4278569

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

phosphatidylcholine transfer protein inhibitors

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

5.788

Nombre de HBD

3

Liaison rotative

7

Noms et identifiants

Sourires canoniques

C1=CC(=CC(=C1)Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=S)NC(=O)C3=CC=C(C=C3)F

IUPAC Name

N-[[2-chloro-5-[(3-chlorophenyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide

InChIKey

PLUIJIKIACMFSD-UHFFFAOYSA-N

INCHI

1S/C20H14Cl2FN3O3S2/c21-13-2-1-3-15(10-13)26-31(28,29)16-8-9-17(22)18(11-16)24-20(30)25-19(27)12-4-6-14(23)7-5-12/h1-11,26H,(H2,24,25,27,30)

Isomères SMILES

C1=CC(=CC(=C1)Cl)NS(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=S)NC(=O)C3=CC=C(C=C3)F

PubChem CID

4278569

Poids moléculaire

498.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: 4-halobenzoic acids and derivatives Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Fluorobenzenes Organosulfonamides Aryl fluorides Aryl chlorides Aminosulfonyl compounds Thioureas Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organochlorides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Sulfanilide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl chloride - Aryl fluoride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thiourea - Carboxylic acid derivative - Organosulfur compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 498.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 496.984 Da
• Monoisotopic Mass: 496.984 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 744.000
• 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

Foire aux questions

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 379712-59-1, the molecular formula is C20H14Cl2FN3O3S2, and the molecular weight is 498.38 g/mol. InChIKey PLUIJIKIACMFSD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.