4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperidin-1-ylsulfonyl)phenyl]butanamide , CAS No.611193-55-6

CAS: 611193-55-6 Cat. No.: D934219 Molecular Weight: 455.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCCN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
• InChIKey: RTWGBVPRSMQHNZ-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O5S/c27-21(9-6-16-26-22(28)19-7-2-3-8-20(19)23(26)29)24-17-10-12-18(13-11-17)32(30,31)25-14-4-1-5-15-25/h2-3,7-8,10-13H,1,4-6,9,14-16H2,(H,24,27)
• Molecular Weight: 455.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Benzenesulfonamides Anilides Benzenesulfonyl compounds Isoindoles N-arylamides Piperidines Fatty amides Organosulfonamides N-substituted carboxylic acid imides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Benzenesulfonamide - Isoindole - Anilide - Benzenesulfonyl group - N-arylamide - Monocyclic benzene moiety - Fatty amide - Carboxylic acid imide, n-substituted - Piperidine - Organosulfonic acid amide - Benzenoid - Fatty acyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid imide - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 455.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 455.151 Da
• Monoisotopic Mass: 455.151 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 786.000
• 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