2-Furanyl-[4-(4-phenoxyphenyl)sulfonyl-1-piperazinyl]methanone - ≥98% , CAS No.670272-53-4

CAS: 670272-53-4 Cat. No.: F945674 Molecular Weight: 412.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C(=O)C2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
• IUPAC Name: furan-2-yl-[4-(4-phenoxyphenyl)sulfonylpiperazin-1-yl]methanone
• InChIKey: JSRJHJSVFGCCLW-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O5S/c24-21(20-7-4-16-27-20)22-12-14-23(15-13-22)29(25,26)19-10-8-18(9-11-19)28-17-5-2-1-3-6-17/h1-11,16H,12-15H2
• Molecular Weight: 412.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonamides Benzenesulfonyl compounds 2-heteroaryl carboxamides Furoic acid and derivatives Phenol ethers Phenoxy compounds Piperazines Organosulfonamides Heteroaromatic compounds Tertiary carboxylic acid amides Sulfonyls Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Phenol ether - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 412.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 412.109 Da
• Monoisotopic Mass: 412.109 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 642.000
• 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