3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C15H18N2O6S — CID 168559938

IUPAC3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCS(=O)(=O)c1ccc(OC)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C15H18N2O6S/c1-3-24(21,22)10-4-5-13(23-2)11(8-10)16-12-9-14(19)17(6-7-18)15(12)20/h4-5,8-9,16,18H,3,6-7H2,1-2H3
InChIKeyQJYMRWSNBKQFCJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.15
Rot. Bonds7

About 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559938) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559938
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCS(=O)(=O)c1ccc(OC)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C15H18N2O6S/c1-3-24(21,22)10-4-5-13(23-2)11(8-10)16-12-9-14(19)17(6-7-18)15(12)20/h4-5,8-9,16,18H,3,6-7H2,1-2H3
InChIKeyQJYMRWSNBKQFCJ-UHFFFAOYSA-N
XLogP0.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.15
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

4-(dimethylamino)-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonamide
CID 168559995
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-(2-propylsulfonylanilino)pyrrole-2,5-dione
CID 168560234
3-[2-(dimethoxymethyl)-4-methoxyanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557664
3-[5-chloro-2-(difluoromethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560638
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
1-(2-hydroxyethyl)-3-[4-(3-methoxyphenoxy)anilino]pyrrole-2,5-dione
CID 168556374
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
CID 168560011

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559938) is 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCS(=O)(=O)c1ccc(OC)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is QJYMRWSNBKQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-3-24(21,22)10-4-5-13(23-2)11(8-10)16-12-9-14(19)17(6-7-18)15(12)20/h4-5,8-9,16,18H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 354.38 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylsulfonyl-2-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).