N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide

C21H22FN3O7S — CID 146403127

IUPACN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1nc(C(CS(C)(=O)=O)N2C(=O)c3cc(F)cc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H22FN3O7S/c1-5-32-19-17(31-3)7-6-14(24-19)16(10-33(4,29)30)25-20(27)13-8-12(22)9-15(23-11(2)26)18(13)21(25)28/h6-9,16H,5,10H2,1-4H3,(H,23,26)
InChIKeyPPQGGBMXQFODCO-UHFFFAOYSA-N
MW479.49 g/mol
LogP1.97
Rot. Bonds8

About N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 146403127) has the molecular formula C21H22FN3O7S and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID146403127
Molecular FormulaC21H22FN3O7S
Molecular Weight479.49 g/mol
Exact Mass479.12
IUPAC NameN-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1nc(C(CS(C)(=O)=O)N2C(=O)c3cc(F)cc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H22FN3O7S/c1-5-32-19-17(31-3)7-6-14(24-19)16(10-33(4,29)30)25-20(27)13-8-12(22)9-15(23-11(2)26)18(13)21(25)28/h6-9,16H,5,10H2,1-4H3,(H,23,26)
InChIKeyPPQGGBMXQFODCO-UHFFFAOYSA-N
XLogP1.97
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 146403122
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]acetamide
CID 165041296
N-[7-chloro-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 146403145
N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
CID 146403193
N-[5-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]propanamide
CID 156838524
4-amino-2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 146403090
N-[5-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]cyclopropanecarboxamide
CID 156838393
N-[2-[(1R)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-phenylmethoxyacetamide;N-[2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-7-fluoro-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide
CID 161400710
N-[6-cyano-2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-3-hydroxy-1-oxo-3H-isoindol-4-yl]acetamide
CID 166810310
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142
1-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-5-(5-fluoro-2-methoxyphenyl)-3-methylbenzimidazol-2-one
CID 156838550
2-[(1S)-1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfanylethyl]-4-(methylamino)isoindole-1,3-dione
CID 166810224

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide (CID 146403127) is N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide is CCOc1nc(C(CS(C)(=O)=O)N2C(=O)c3cc(F)cc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is PPQGGBMXQFODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O7S/c1-5-32-19-17(31-3)7-6-14(24-19)16(10-33(4,29)30)25-20(27)13-8-12(22)9-15(23-11(2)26)18(13)21(25)28/h6-9,16H,5,10H2,1-4H3,(H,23,26).
What are the key properties of N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 479.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethyl]-6-fluoro-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 146403127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).