N-[2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide , CAS No.866010-61-9

CAS: 866010-61-9 Cat. No.: N951564 Peso molecular: 366.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3C=CC=C3
• IUPAC Name: N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
• InChIKey: WMAJSHXGPTZRKA-UHFFFAOYSA-N
• INCHI: 1S/C17H13F3N2O2S/c18-17(19,20)13-8-9-16(22-10-4-5-11-22)15(12-13)21-25(23,24)14-6-2-1-3-7-14/h1-12,21H
• Peso molecular: 366.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Trifluoromethylbenzenes Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzenesulfonyl group - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 366.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 366.065 Da
• Monoisotopic Mass: 366.065 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 535.000
• 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