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

C24H19ClN2O6S — CID 108699516

IUPAC4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H19ClN2O6S/c1-33-18-4-2-3-15(13-18)21-20(22(28)14-5-7-16(25)8-6-14)23(29)24(30)27(21)17-9-11-19(12-10-17)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)/b22-20+
InChIKeyKVWCELASPDICQE-LSDHQDQOSA-N
MW498.94 g/mol
LogP3.62
Rot. Bonds5

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

4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108699516) has the molecular formula C24H19ClN2O6S and a molecular weight of 498.94 g/mol. Its IUPAC name is 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID108699516
Molecular FormulaC24H19ClN2O6S
Molecular Weight498.94 g/mol
Exact Mass498.07
IUPAC Name4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H19ClN2O6S/c1-33-18-4-2-3-15(13-18)21-20(22(28)14-5-7-16(25)8-6-14)23(29)24(30)27(21)17-9-11-19(12-10-17)34(26,31)32/h2-13,21,28H,1H3,(H2,26,31,32)/b22-20+
InChIKeyKVWCELASPDICQE-LSDHQDQOSA-N
XLogP3.62
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.62
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-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6082982
4-[(2R)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 41201547
4-[(3Z)-2-(3-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 18593913
4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699552
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239
4-[(2R)-2-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27452521
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666202
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
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 108699516) is 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is KVWCELASPDICQE-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19ClN2O6S/c1-33-18-4-2-3-15(13-18)21-20(22(28)14-5-7-16(25)8-6-14)23(29)24(30)27(21)17-9-11-19(12-10-17)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-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 498.94 g/mol, XLogP of 3.62, 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-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108699516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).