N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide

C21H22N2O7S — CID 71464990

IUPACN-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])(N2C(=O)c3cccc(NC(=O)C([2H])([2H])[2H])c3C2=O)C([2H])([2H])S(=O)(=O)C([2H])([2H])[2H])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C21H22N2O7S/c1-12(24)22-15-7-5-6-14-19(15)21(26)23(20(14)25)16(11-31(4,27)28)13-8-9-17(29-2)18(10-13)30-3/h5-10,16H,11H2,1-4H3,(H,22,24)/i1D3,2D3,3D3,4D3,11D2,16D
InChIKeyFDOVYMAQRFWREY-PUTARGJWSA-N
MW461.57 g/mol
LogP2.04
Rot. Bonds11

About N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide

N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide (PubChem CID 71464990) has the molecular formula C21H22N2O7S and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide.

Molecular Properties

Compound NameN-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide
PubChem CID71464990
Molecular FormulaC21H22N2O7S
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC NameN-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])(N2C(=O)c3cccc(NC(=O)C([2H])([2H])[2H])c3C2=O)C([2H])([2H])S(=O)(=O)C([2H])([2H])[2H])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C21H22N2O7S/c1-12(24)22-15-7-5-6-14-19(15)21(26)23(20(14)25)16(11-31(4,27)28)13-8-9-17(29-2)18(10-13)30-3/h5-10,16H,11H2,1-4H3,(H,22,24)/i1D3,2D3,3D3,4D3,11D2,16D
InChIKeyFDOVYMAQRFWREY-PUTARGJWSA-N
XLogP2.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide with MolForge

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Related Compounds

Apremilast
CID 11561674
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)thiophene-2-sulfonamide
CID 25126427
Dovramilast
CID 10322579
(R)-2-(3,4-dimethoxybenzyl)-4-(4-(1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 23627612
Apremilast, (+-)-
CID 10151715
N-Deacetyl-N-hydroxyacetyl apremilast
CID 54764856
Methyl 3-(5-amino-1,3-dioxoisoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 461666
1H-Isoindole-1,3(2H)-dione, 4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-
CID 9844913
(R)-N-(2-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,3-dioxoisoindolin-4-yl)acetamide
CID 9912092
2-(1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)isoindoline-1,3-dione
CID 9931012
2-[1-(3-Ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-dimethylaminoisoindoline-1,3-dione
CID 9955212
3-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-(3,4-dimethoxy-phenyl)-propionic acid methyl ester
CID 10452587

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide?
The IUPAC name of N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide (CID 71464990) is N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide.
What is the SMILES notation for N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide?
The canonical SMILES for N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide is [2H]C([2H])([2H])Oc1ccc(C([2H])(N2C(=O)c3cccc(NC(=O)C([2H])([2H])[2H])c3C2=O)C([2H])([2H])S(=O)(=O)C([2H])([2H])[2H])cc1OC([2H])([2H])[2H].
What is the InChIKey of N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide?
The InChIKey is FDOVYMAQRFWREY-PUTARGJWSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-12(24)22-15-7-5-6-14-19(15)21(26)23(20(14)25)16(11-31(4,27)28)13-8-9-17(29-2)18(10-13)30-3/h5-10,16H,11H2,1-4H3,(H,22,24)/i1D3,2D3,3D3,4D3,11D2,16D.
What are the key properties of N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide?
N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide has a molecular weight of 461.57 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3,4-bis(trideuteriomethoxy)phenyl]-1,2,2-trideuterio-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]-2,2,2-trideuterioacetamide is sourced from PubChem (CID 71464990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).