1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea

C24H29N3O8S — CID 57406307

IUPAC1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)NCCOC)c3C2=O)ccc1OC
InChIInChI=1S/C24H29N3O8S/c1-5-35-20-13-15(9-10-19(20)34-3)18(14-36(4,31)32)27-22(28)16-7-6-8-17(21(16)23(27)29)26-24(30)25-11-12-33-2/h6-10,13,18H,5,11-12,14H2,1-4H3,(H2,25,26,30)
InChIKeyAELAJQSAJOPYEU-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.24
Rot. Bonds11

About 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea

1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea (PubChem CID 57406307) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
PubChem CID57406307
Molecular FormulaC24H29N3O8S
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)NCCOC)c3C2=O)ccc1OC
InChIInChI=1S/C24H29N3O8S/c1-5-35-20-13-15(9-10-19(20)34-3)18(14-36(4,31)32)27-22(28)16-7-6-8-17(21(16)23(27)29)26-24(30)25-11-12-33-2/h6-10,13,18H,5,11-12,14H2,1-4H3,(H2,25,26,30)
InChIKeyAELAJQSAJOPYEU-UHFFFAOYSA-N
XLogP2.24
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
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-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
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
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(pyrrol-1-ylmethyl)isoindole-1,3-dione
CID 11511375
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]acetamide
CID 146403142

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea (CID 57406307) is 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(=O)NCCOC)c3C2=O)ccc1OC.
What is the InChIKey of 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea?
The InChIKey is AELAJQSAJOPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-5-35-20-13-15(9-10-19(20)34-3)18(14-36(4,31)32)27-22(28)16-7-6-8-17(21(16)23(27)29)26-24(30)25-11-12-33-2/h6-10,13,18H,5,11-12,14H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea?
1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea has a molecular weight of 519.58 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 57406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).