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    CT1812

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    2D Structure
    Also known as: 1802632-22-9, Ct-1812, Ct1812, 2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol, 0661v34ntv, 2-tert-butoxy-4-(3-(5-methanesulfonyl-1-1,3-dihydro-isoindol-1-yl)-3-methyl-butyl)-phenol
    Molecular Formula
    C24H33NO4S
    Molecular Weight
    431.6  g/mol
    InChI Key
    ISQAPFMBJFZOLG-UHFFFAOYSA-N
    FDA UNII
    0661V34NTV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
    2.1.2 InChI
    InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
    2.1.3 InChI Key
    ISQAPFMBJFZOLG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC1=C(C=CC(=C1)CCC(C)(C)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    0661V34NTV
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1802632-22-9

    2. Ct-1812

    3. Ct1812

    4. 2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol

    5. 0661v34ntv

    6. 2-tert-butoxy-4-(3-(5-methanesulfonyl-1-1,3-dihydro-isoindol-1-yl)-3-methyl-butyl)-phenol

    7. Unii-0661v34ntv

    8. Chembl4846092

    9. Schembl16972400

    10. Bdbm349547

    11. Bcp30368

    12. Ex-a2998

    13. Zb1519

    14. At24038

    15. Hy-111669

    16. Cs-0089606

    17. Us10207991, Ex. Cpd. No. 62

    18. A935876

    19. Ct 1812; Ct1812;sigma-2 Receptor Antagonist 1

    20. 2243184-39-4

    21. 4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 431.6 g/mol
    Molecular Formula C24H33NO4S
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass431.21302971 g/mol
    Monoisotopic Mass431.21302971 g/mol
    Topological Polar Surface Area75.2 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity678
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1