4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide

C22H17ClN2O6S2 — CID 108671715

IUPAC4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)ccc1Cl
InChIInChI=1S/C22H17ClN2O6S2/c1-31-16-11-12(4-9-15(16)23)20(26)18-19(17-3-2-10-32-17)25(22(28)21(18)27)13-5-7-14(8-6-13)33(24,29)30/h2-11,19,26H,1H3,(H2,24,29,30)/b20-18-
InChIKeyWCQGIVAWODOHSC-ZZEZOPTASA-N
MW504.97 g/mol
LogP3.68
Rot. Bonds5

About 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide

4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108671715) has the molecular formula C22H17ClN2O6S2 and a molecular weight of 504.97 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108671715
Molecular FormulaC22H17ClN2O6S2
Molecular Weight504.97 g/mol
Exact Mass504.02
IUPAC Name4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)ccc1Cl
InChIInChI=1S/C22H17ClN2O6S2/c1-31-16-11-12(4-9-15(16)23)20(26)18-19(17-3-2-10-32-17)25(22(28)21(18)27)13-5-7-14(8-6-13)33(24,29)30/h2-11,19,26H,1H3,(H2,24,29,30)/b20-18-
InChIKeyWCQGIVAWODOHSC-ZZEZOPTASA-N
XLogP3.68
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 53.68
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-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671774
4-[(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671757
4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671722
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587500
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622972
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623059
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622450
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587955
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587038
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108671715) is 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)ccc1Cl.
What is the InChIKey of 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is WCQGIVAWODOHSC-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H17ClN2O6S2/c1-31-16-11-12(4-9-15(16)23)20(26)18-19(17-3-2-10-32-17)25(22(28)21(18)27)13-5-7-14(8-6-13)33(24,29)30/h2-11,19,26H,1H3,(H2,24,29,30)/b20-18-.
What are the key properties of 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 504.97 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108671715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).