2-Furyl 4-((2-nitrophenyl)sulfonyl)piperazinyl ketone - ≥90% , CAS No.428502-54-9

CAS: 428502-54-9 Cat. No.: F1047333 Peso molecular: 365.36 PubChem CID: 1339676

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=CO2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: furan-2-yl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
• InChIKey: BMSMDSMCIKEEQB-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O6S/c19-15(13-5-3-11-24-13)16-7-9-17(10-8-16)25(22,23)14-6-2-1-4-12(14)18(20)21/h1-6,11H,7-10H2
• Isómeros SMILES: C1CN(CCN1C(=O)C2=CC=CO2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
• PubChem CID: 1339676
• Peso molecular: 365.36

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: Benzenesulfonyl compounds Nitrobenzenes 2-heteroaryl carboxamides Furoic acid and derivatives Nitroaromatic compounds Piperazines Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - 2-heteroaryl carboxamide - Furoic acid or derivatives - Nitroaromatic compound - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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: 365.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 365.068 Da
• Monoisotopic Mass: 365.068 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 606.000
• 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