4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide

C25H23N3O6S — CID 108674298

IUPAC4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H23N3O6S/c1-3-34-20-9-4-17(14-15(20)2)23(29)21-22(16-10-12-27-13-11-16)28(25(31)24(21)30)18-5-7-19(8-6-18)35(26,32)33/h4-14,22,29H,3H2,1-2H3,(H2,26,32,33)/b23-21+
InChIKeyBIUXUTQZNNWOKL-XTQSDGFTSA-N
MW493.54 g/mol
LogP3.06
Rot. Bonds6

About 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108674298) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108674298
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccncc2)cc1C
InChIInChI=1S/C25H23N3O6S/c1-3-34-20-9-4-17(14-15(20)2)23(29)21-22(16-10-12-27-13-11-16)28(25(31)24(21)30)18-5-7-19(8-6-18)35(26,32)33/h4-14,22,29H,3H2,1-2H3,(H2,26,32,33)/b23-21+
InChIKeyBIUXUTQZNNWOKL-XTQSDGFTSA-N
XLogP3.06
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674037
(4E)-1-(3-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674211
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673689
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25041666
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632910
4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673603
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634524
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 74637952
propan-2-yl 4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674039

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108674298) is 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccncc2)cc1C.
What is the InChIKey of 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is BIUXUTQZNNWOKL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-3-34-20-9-4-17(14-15(20)2)23(29)21-22(16-10-12-27-13-11-16)28(25(31)24(21)30)18-5-7-19(8-6-18)35(26,32)33/h4-14,22,29H,3H2,1-2H3,(H2,26,32,33)/b23-21+.
What are the key properties of 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 493.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108674298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).