4-Amino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide - ≥97% , CAS No.339-40-2

CAS: 339-40-2 Cat. No.: A1069388 Molecular Weight: 316.3 EC Number: 855-209-7 PubChem CID: 232765

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C(F)(F)F
• IUPAC Name: 4-amino-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• InChIKey: HLQMPESPBXMWOE-UHFFFAOYSA-N
• INCHI: 1S/C13H11F3N2O2S/c14-13(15,16)9-2-1-3-11(8-9)18-21(19,20)12-6-4-10(17)5-7-12/h1-8,18H,17H2
• Isomeric SMILES: C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C(F)(F)F
• PubChem CID: 232765
• Molecular Weight: 316.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Sulfanilides Benzenesulfonyl compounds Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the 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

Chemical and Physical Properties

• Molecular Weight: 316.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 316.049 Da
• Monoisotopic Mass: 316.049 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 439.000
• 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