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

C24H19FN2O6S — CID 108697811

IUPAC4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19FN2O6S/c1-33-18-10-4-14(5-11-18)21-20(22(28)15-2-6-16(25)7-3-15)23(29)24(30)27(21)17-8-12-19(13-9-17)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)/b22-20+
InChIKeyXMCOKXMVWLIJRT-LSDHQDQOSA-N
MW482.49 g/mol
LogP3.11
Rot. Bonds5

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

4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108697811) has the molecular formula C24H19FN2O6S and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID108697811
Molecular FormulaC24H19FN2O6S
Molecular Weight482.49 g/mol
Exact Mass482.09
IUPAC Name4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19FN2O6S/c1-33-18-10-4-14(5-11-18)21-20(22(28)15-2-6-16(25)7-3-15)23(29)24(30)27(21)17-8-12-19(13-9-17)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)/b22-20+
InChIKeyXMCOKXMVWLIJRT-LSDHQDQOSA-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

(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 40873210
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
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679065
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575522
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 108697811) is 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is XMCOKXMVWLIJRT-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19FN2O6S/c1-33-18-10-4-14(5-11-18)21-20(22(28)15-2-6-16(25)7-3-15)23(29)24(30)27(21)17-8-12-19(13-9-17)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)/b22-20+.
What are the key properties of 4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-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-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108697811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).