N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide

C21H22N2O6S — CID 90049077

IUPACN-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILES[2H]C([2H])([2H])Oc1ccc([C@@]([2H])(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1C
InChIInChI=1S/C21H22N2O6S/c1-12-10-14(8-9-18(12)29-3)17(11-30(4,27)28)23-20(25)15-6-5-7-16(22-13(2)24)19(15)21(23)26/h5-10,17H,11H2,1-4H3,(H,22,24)/t17-/m1/s1/i3D3,17D
InChIKeyNBGPBQSGZSZVJF-PJJDPTATSA-N
MW434.51 g/mol
LogP2.34
Rot. Bonds7

About N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 90049077) has the molecular formula C21H22N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID90049077
Molecular FormulaC21H22N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.14
IUPAC NameN-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILES[2H]C([2H])([2H])Oc1ccc([C@@]([2H])(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1C
InChIInChI=1S/C21H22N2O6S/c1-12-10-14(8-9-18(12)29-3)17(11-30(4,27)28)23-20(25)15-6-5-7-16(22-13(2)24)19(15)21(23)26/h5-10,17H,11H2,1-4H3,(H,22,24)/t17-/m1/s1/i3D3,17D
InChIKeyNBGPBQSGZSZVJF-PJJDPTATSA-N
XLogP2.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-deuterio-1-[3-(1,1-dideuterioethoxy)-4-(trideuteriomethoxy)phenyl]-2-(trideuteriomethylsulfonyl)ethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 88553875
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
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
CID 159388969
4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 159671413
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
(2S,4S,6S)-6-[5-[(1S)-1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 134332437
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 90049077) is N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide is [2H]C([2H])([2H])Oc1ccc([C@@]([2H])(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1C.
What is the InChIKey of N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is NBGPBQSGZSZVJF-PJJDPTATSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-12-10-14(8-9-18(12)29-3)17(11-30(4,27)28)23-20(25)15-6-5-7-16(22-13(2)24)19(15)21(23)26/h5-10,17H,11H2,1-4H3,(H,22,24)/t17-/m1/s1/i3D3,17D.
What are the key properties of N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 434.51 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-1-deuterio-2-methylsulfonyl-1-[3-methyl-4-(trideuteriomethoxy)phenyl]ethyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 90049077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).