2-(2-(4-(phenylsulfonyl)piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.324774-75-6

CAS: 324774-75-6 Cat. No.: P938305 Molecular Weight: 449.500

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=CC=C5
• IUPAC Name: 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: ISPVCNVCQXSTMK-UHFFFAOYSA-N
• INCHI: 1S/C24H23N3O4S/c28-23-20-10-4-6-18-7-5-11-21(22(18)20)24(29)27(23)17-14-25-12-15-26(16-13-25)32(30,31)19-8-2-1-3-9-19/h1-11H,12-17H2
• Molecular Weight: 449.500

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: Naphthalenes Benzenesulfonamides Benzenesulfonyl compounds N-alkylpiperazines Organosulfonamides N-substituted carboxylic acid imides Sulfonyls Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Benzenesulfonamide - Naphthalene - Benzenesulfonyl group - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Organosulfonic acid amide - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Amine - Organic nitrogen 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: 449.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 449.141 Da
• Monoisotopic Mass: 449.141 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 782.000
• 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