2-(2-(4-((4-fluorophenyl)sulfonyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.325694-44-8

CAS: 325694-44-8 Cat. No.: F948368 Molecular Weight: 467.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)S(=O)(=O)C5=CC=C(C=C5)F
• IUPAC Name: 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: HORCBQPIKAPPHH-UHFFFAOYSA-N
• INCHI: 1S/C24H22FN3O4S/c25-18-7-9-19(10-8-18)33(31,32)27-14-11-26(12-15-27)13-16-28-23(29)20-5-1-3-17-4-2-6-21(22(17)20)24(28)30/h1-10H,11-16H2
• Molecular Weight: 467.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Benzenesulfonamides Naphthalenes Benzenesulfonyl compounds Fluorobenzenes N-alkylpiperazines Aryl fluorides Organosulfonamides N-substituted carboxylic acid imides Sulfonyls Amino acids and derivatives Trialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Benzenesulfonamide - Benzenesulfonyl group - Halobenzene - Fluorobenzene - N-alkylpiperazine - Aryl fluoride - Carboxylic acid imide, n-substituted - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Organosulfonic acid amide - Piperazine - Sulfonyl - Carboxylic acid imide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organosulfur compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 467.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 467.132 Da
• Monoisotopic Mass: 467.132 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 816.000
• 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