1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione

C18H23N3O5S — CID 168557780

IUPAC1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1N1CCCCC1
InChIInChI=1S/C18H23N3O5S/c1-27(25,26)16-6-5-13(11-15(16)20-7-3-2-4-8-20)19-14-12-17(23)21(9-10-22)18(14)24/h5-6,11-12,19,22H,2-4,7-10H2,1H3
InChIKeyAHIYTSQPPWEEED-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.74
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 168557780) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID168557780
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1N1CCCCC1
InChIInChI=1S/C18H23N3O5S/c1-27(25,26)16-6-5-13(11-15(16)20-7-3-2-4-8-20)19-14-12-17(23)21(9-10-22)18(14)24/h5-6,11-12,19,22H,2-4,7-10H2,1H3
InChIKeyAHIYTSQPPWEEED-UHFFFAOYSA-N
XLogP0.74
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
2-hydroxy-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558914
1-(2-hydroxyethyl)-3-[5-(3-methylpiperidin-1-yl)-2-methylsulfonylanilino]pyrrole-2,5-dione
CID 168560047
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
3-(4-methylsulfonyl-3-piperidin-1-ylanilino)propane-1,2-diol
CID 168594715
3-[3-chloro-4-(4-propanoylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559843
2-[(dimethylamino)methyl]-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168558209
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione (CID 168557780) is 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione is CS(=O)(=O)c1ccc(NC2=CC(=O)N(CCO)C2=O)cc1N1CCCCC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is AHIYTSQPPWEEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-27(25,26)16-6-5-13(11-15(16)20-7-3-2-4-8-20)19-14-12-17(23)21(9-10-22)18(14)24/h5-6,11-12,19,22H,2-4,7-10H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 393.47 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168557780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).