4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C24H19FN2O6S — CID 74605167

IUPAC4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C24H19FN2O6S/c1-33-16-10-6-14(7-11-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)15-8-12-17(13-9-15)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)
InChIKeyDLAOZHDLUHVDEZ-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.11
Rot. Bonds5

About 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 74605167) has the molecular formula C24H19FN2O6S and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID74605167
Molecular FormulaC24H19FN2O6S
Molecular Weight482.49 g/mol
Exact Mass482.09
IUPAC Name4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C24H19FN2O6S/c1-33-16-10-6-14(7-11-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)15-8-12-17(13-9-15)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)
InChIKeyDLAOZHDLUHVDEZ-UHFFFAOYSA-N
XLogP3.11
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 30088487
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602645
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 701358
4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699516
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644916
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678455
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 74605167) is 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C(O)=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2F)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is DLAOZHDLUHVDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O6S/c1-33-16-10-6-14(7-11-16)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)15-8-12-17(13-9-15)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32).
What are the key properties of 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 482.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 74605167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).