4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

C25H22N2O7S — CID 108678431

IUPAC4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1OC
InChIInChI=1S/C25H22N2O7S/c1-33-19-13-8-16(14-20(19)34-2)23(28)21-22(15-6-4-3-5-7-15)27(25(30)24(21)29)17-9-11-18(12-10-17)35(26,31)32/h3-14,22,28H,1-2H3,(H2,26,31,32)/b23-21+
InChIKeyDRVXODVNXYXLCC-XTQSDGFTSA-N
MW494.53 g/mol
LogP2.98
Rot. Bonds6

About 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108678431) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108678431
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1OC
InChIInChI=1S/C25H22N2O7S/c1-33-19-13-8-16(14-20(19)34-2)23(28)21-22(15-6-4-3-5-7-15)27(25(30)24(21)29)17-9-11-18(12-10-17)35(26,31)32/h3-14,22,28H,1-2H3,(H2,26,31,32)/b23-21+
InChIKeyDRVXODVNXYXLCC-XTQSDGFTSA-N
XLogP2.98
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.98
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

4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678483
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638178
4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678412
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673570
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629728
4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678455
4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108674298
4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678416
4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4921729
4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699516
4-[(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678454

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (CID 108678431) is 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1OC.
What is the InChIKey of 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is DRVXODVNXYXLCC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-33-19-13-8-16(14-20(19)34-2)23(28)21-22(15-6-4-3-5-7-15)27(25(30)24(21)29)17-9-11-18(12-10-17)35(26,31)32/h3-14,22,28H,1-2H3,(H2,26,31,32)/b23-21+.
What are the key properties of 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 494.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).