WAY-381626 - ≥98% , CAS No.379712-59-1

CAS: 379712-59-1 Cat. No.: W417530 Summenformel: C₂₀H₁₄Cl₂FN₃O₃S₂ Molekulargewicht: 498.38 PubChem CID: 4278569

QUALITÄT & REINHEIT ≥98%

Synonyms

Benzamide | N-[[[2-chloro-5-[[(3-chlorophenyl)amino]sulfonyl]phenyl]amino]thioxomethyl]-4-fluoro-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

phosphatidylcholine transfer protein inhibitors

Spezifikationen

Synonyme

Benzamide | N-[[[2-chloro-5-[[(3-chlorophenyl)amino]sulfonyl]phenyl]amino]thioxomethyl]-4-fluoro-

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,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

5.788

HBD-Zahl

3

Rotationsfähige Bindung

7

Namen und Kennungen

Pubchem Sid

528768081

Kanonisches Lächeln

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)

Isomere 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

Molekulargewicht

498.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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