N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide

C21H23N3O7S — CID 146403142

IUPACN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccnc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H23N3O7S/c1-5-31-17-10-13(6-7-16(17)30-3)15(11-32(4,28)29)24-20(26)14-8-9-22-19(23-12(2)25)18(14)21(24)27/h6-10,15H,5,11H2,1-4H3,(H,22,23,25)
InChIKeyANFAQBPXQQMWDB-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.83
Rot. Bonds8

About N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide (PubChem CID 146403142) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
PubChem CID146403142
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccnc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C21H23N3O7S/c1-5-31-17-10-13(6-7-16(17)30-3)15(11-32(4,28)29)24-20(26)14-8-9-22-19(23-12(2)25)18(14)21(24)27/h6-10,15H,5,11H2,1-4H3,(H,22,23,25)
InChIKeyANFAQBPXQQMWDB-UHFFFAOYSA-N
XLogP1.83
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.83
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

3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
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
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
CID 57406307
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
2-(dimethylamino)-N-[[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 18758314
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide?
The IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide (CID 146403142) is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide?
The canonical SMILES for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3ccnc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide?
The InChIKey is ANFAQBPXQQMWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-5-31-17-10-13(6-7-16(17)30-3)15(11-32(4,28)29)24-20(26)14-8-9-22-19(23-12(2)25)18(14)21(24)27/h6-10,15H,5,11H2,1-4H3,(H,22,23,25).
What are the key properties of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide?
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide has a molecular weight of 461.50 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide is sourced from PubChem (CID 146403142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).