[4-(3-Ethoxy-4-fluoro-benzenesulfonyl)-piperazin-1-yl]-furan-2-yl-methanone , CAS No.794548-15-5

CAS: 794548-15-5 Cat. No.: E946198 Peso molecular: 382.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=CO3)F
• IUPAC Name: [4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
• InChIKey: ZIYUQKZUMUVPTP-UHFFFAOYSA-N
• INCHI: 1S/C17H19FN2O5S/c1-2-24-16-12-13(5-6-14(16)18)26(22,23)20-9-7-19(8-10-20)17(21)15-4-3-11-25-15/h3-6,11-12H,2,7-10H2,1H3
• Peso molecular: 382.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds 2-heteroaryl carboxamides Furoic acid and derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Fluorobenzenes Piperazines Aryl fluorides Organosulfonamides Heteroaromatic compounds Tertiary carboxylic acid amides Sulfonyls Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary carboxylic acid amide - Furan - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 382.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 382.1 Da
• Monoisotopic Mass: 382.1 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 588.000
• 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