{4-[(4-Fluorophenyl)sulfonyl]piperazino}(4-nitrophenyl)methanone - ≥90% , CAS No.428504-82-9

CAS: 428504-82-9 Cat. No.: F1002059 Peso molecular: 393.39 PubChem CID: 1151628

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)F
• IUPAC Name: [4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-nitrophenyl)methanone
• InChIKey: WWECPJIXGDWKMG-UHFFFAOYSA-N
• INCHI: 1S/C17H16FN3O5S/c18-14-3-7-16(8-4-14)27(25,26)20-11-9-19(10-12-20)17(22)13-1-5-15(6-2-13)21(23)24/h1-8H,9-12H2
• Isómeros SMILES: C1CN(CCN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)F
• PubChem CID: 1151628
• Peso molecular: 393.39

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: Benzamides Benzenesulfonyl compounds Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Piperazines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Piperazine - Organosulfonic acid amide - Aryl halide - 1,4-diazinane - Sulfonyl - Tertiary carboxylic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - 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: 393.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 393.079 Da
• Monoisotopic Mass: 393.079 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 638.000
• 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