4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C25H21ClN2O7S — CID 4671636

IUPAC4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C25H21ClN2O7S/c1-34-17-9-12-19(20(13-17)35-2)22-21(23(29)14-3-5-15(26)6-4-14)24(30)25(31)28(22)16-7-10-18(11-8-16)36(27,32)33/h3-13,22,29H,1-2H3,(H2,27,32,33)
InChIKeyGPJOIJUEJFZFRN-UHFFFAOYSA-N
MW528.97 g/mol
LogP3.63
Rot. Bonds6

About 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 4671636) has the molecular formula C25H21ClN2O7S and a molecular weight of 528.97 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID4671636
Molecular FormulaC25H21ClN2O7S
Molecular Weight528.97 g/mol
Exact Mass528.08
IUPAC Name4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C25H21ClN2O7S/c1-34-17-9-12-19(20(13-17)35-2)22-21(23(29)14-3-5-15(26)6-4-14)24(30)25(31)28(22)16-7-10-18(11-8-16)36(27,32)33/h3-13,22,29H,1-2H3,(H2,27,32,33)
InChIKeyGPJOIJUEJFZFRN-UHFFFAOYSA-N
XLogP3.63
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 53.63
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-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699516
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 5442713
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 74605167
4-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 30088487
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1046714
4-[(2R)-2-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27452521
1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4223306
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98512294
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 5322378

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 4671636) is 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is GPJOIJUEJFZFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O7S/c1-34-17-9-12-19(20(13-17)35-2)22-21(23(29)14-3-5-15(26)6-4-14)24(30)25(31)28(22)16-7-10-18(11-8-16)36(27,32)33/h3-13,22,29H,1-2H3,(H2,27,32,33).
What are the key properties of 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 528.97 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 4671636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).