4-fluoro-N-(2-indol-1-ylethyl)benzenesulfonamide , CAS No.114364-74-8

CAS: 114364-74-8 Cat. No.: F951667 Peso molecular: 318.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CN2CCNS(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: 4-fluoro-N-(2-indol-1-ylethyl)benzenesulfonamide
• InChIKey: ALPPPJPFVHETAQ-UHFFFAOYSA-N
• INCHI: 1S/C16H15FN2O2S/c17-14-5-7-15(8-6-14)22(20,21)18-10-12-19-11-9-13-3-1-2-4-16(13)19/h1-9,11,18H,10,12H2
• Peso molecular: 318.400

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: N-alkylindoles Indoles Benzenesulfonyl compounds Fluorobenzenes Substituted pyrroles Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - N-alkylindole - Benzenesulfonyl group - Indole - Indole or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Substituted pyrrole - Organosulfonic acid amide - Heteroaromatic compound - Pyrrole - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic 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: 318.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 318.084 Da
• Monoisotopic Mass: 318.084 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 457.000
• 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