Synonyms

(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1,3-dione | (S)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-acetylaminoisoindoline-1, 3-dione | (S)-N-(2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1, 3-dioxoisoindolin-4-yl)acetamide

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
• IUPAC Name: N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
• InChIKey: IMOZEMNVLZVGJZ-JVFKXMKASA-N
• INCHI: 1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1/i1D3,5D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
• Molecular Weight: 465.53
• Reaxy-Rn: 14176765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14176765&ln=

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: Isoindoles N-acetylarylamines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers N-substituted carboxylic acid imides Vinylogous amides Acetamides Sulfones Tertiary amines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - N-acetylarylamine - Phenol ether - N-arylamide - Methoxybenzene - Phenoxy compound - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Sulfonyl - Acetamide - Vinylogous amide - Carboxylic acid imide - Sulfone - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - 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: 465.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 465.162 Da
• Monoisotopic Mass: 465.162 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 5
• Defined Atom Stereocenter Count: 1
• 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