N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide

C22H24N2O7S — CID 88553875

IUPACN-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])(CS(=O)(=O)C([2H])([2H])[2H])N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC([2H])([2H])C
InChIInChI=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)/i3D3,4D3,5D2,17D
InChIKeyIMOZEMNVLZVGJZ-WSUOJRFOSA-N
MW469.56 g/mol
LogP2.43
Rot. Bonds10

About N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 88553875) has the molecular formula C22H24N2O7S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID88553875
Molecular FormulaC22H24N2O7S
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC NameN-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])(CS(=O)(=O)C([2H])([2H])[2H])N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC([2H])([2H])C
InChIInChI=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)/i3D3,4D3,5D2,17D
InChIKeyIMOZEMNVLZVGJZ-WSUOJRFOSA-N
XLogP2.43
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 88553875) is N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide is [2H]C([2H])([2H])Oc1ccc(C([2H])(CS(=O)(=O)C([2H])([2H])[2H])N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC([2H])([2H])C.
What is the InChIKey of N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is IMOZEMNVLZVGJZ-WSUOJRFOSA-N. The full InChI is 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)/i3D3,4D3,5D2,17D.
What are the key properties of N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 469.56 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 88553875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).