Sulofenur , CAS No.110311-27-8

CAS: 110311-27-8 Cat. No.: S1051639 PubChem CID: 60417

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C1)C=C(C=C2)S(=O)(=O)NC(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: 1-(4-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)urea
• InChIKey: JQJSFAJISYZPER-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClN2O3S/c17-13-5-7-14(8-6-13)18-16(20)19-23(21,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H2,18,19,20)
• Isómeros SMILES: C1CC2=C(C1)C=C(C=C2)S(=O)(=O)NC(=O)NC3=CC=C(C=C3)Cl
• CAS alternativo: 110311-27-8
• PubChem CID: 60417
• Número NSC: 642684
• Términos de entrada MeSH: ISCU;LY 186641;LY-186641;LY186641;N-(5-indanylsulfonyl)-N'-(4-chlorophenyl)urea;sulofenur

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Indanes Sulfonylureas Chlorobenzenes Aryl chlorides Organosulfonic acids and derivatives Aminosulfonyl compounds Organic carbonic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: N-phenylurea - Indane - Chlorobenzene - Halobenzene - Sulfonylurea - Aryl chloride - Aryl halide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbonic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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

Propiedades químicas y físicas

• Peso molecular: 350.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 350.049 Da
• Monoisotopic Mass: 350.049 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 526.000
• 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