N-methyl-4-nitro-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-1H-pyrazol-3-amine , CAS No.318517-46-3

CAS: 318517-46-3 Cat. No.: N937316 Molecular Weight: 350.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1=NN(C=C1[N+](=O)[O-])S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: N-methyl-4-nitro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrazol-3-amine
• InChIKey: BNUVFXSKCARCJU-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N4O4S/c1-15-10-9(18(19)20)6-17(16-10)23(21,22)8-4-2-3-7(5-8)11(12,13)14/h2-6H,1H3,(H,15,16)
• Molecular Weight: 350.280

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: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Nitroaromatic compounds Imidolactams Sulfonyls Heteroaromatic compounds Pyrazoles Organosulfonic acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines Organic salts Organic zwitterions Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzenesulfonyl group - Nitroaromatic compound - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl halide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxide - Amine - Organic salt - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 350.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 350.03 Da
• Monoisotopic Mass: 350.03 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 545.000
• 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