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

C23H16ClFN2O5S — CID 40873210

IUPAC4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16ClFN2O5S/c24-15-5-1-14(2-6-15)21(28)19-20(13-3-7-16(25)8-4-13)27(23(30)22(19)29)17-9-11-18(12-10-17)33(26,31)32/h1-12,20,28H,(H2,26,31,32)/t20-/m1/s1
InChIKeyQVJWLNCOQWYLPH-HXUWFJFHSA-N
MW486.91 g/mol
LogP3.75
Rot. Bonds4

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

4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 40873210) has the molecular formula C23H16ClFN2O5S and a molecular weight of 486.91 g/mol. Its IUPAC name is 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID40873210
Molecular FormulaC23H16ClFN2O5S
Molecular Weight486.91 g/mol
Exact Mass486.05
IUPAC Name4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H16ClFN2O5S/c24-15-5-1-14(2-6-15)21(28)19-20(13-3-7-16(25)8-4-13)27(23(30)22(19)29)17-9-11-18(12-10-17)33(26,31)32/h1-12,20,28H,(H2,26,31,32)/t20-/m1/s1
InChIKeyQVJWLNCOQWYLPH-HXUWFJFHSA-N
XLogP3.75
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27452521
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811
(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
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 154071962
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600782
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 40995388
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 40873210) is 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is QVJWLNCOQWYLPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16ClFN2O5S/c24-15-5-1-14(2-6-15)21(28)19-20(13-3-7-16(25)8-4-13)27(23(30)22(19)29)17-9-11-18(12-10-17)33(26,31)32/h1-12,20,28H,(H2,26,31,32)/t20-/m1/s1.
What are the key properties of 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 486.91 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 40873210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).