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

C23H19ClN2O6S2 — CID 108671722

IUPAC4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)c1
InChIInChI=1S/C23H19ClN2O6S2/c1-2-32-14-7-10-17(24)16(12-14)21(27)19-20(18-4-3-11-33-18)26(23(29)22(19)28)13-5-8-15(9-6-13)34(25,30)31/h3-12,20,27H,2H2,1H3,(H2,25,30,31)/b21-19-
InChIKeyFKCVVLIIXBDXMY-VZCXRCSSSA-N
MW519.00 g/mol
LogP4.07
Rot. Bonds6

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

4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108671722) has the molecular formula C23H19ClN2O6S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108671722
Molecular FormulaC23H19ClN2O6S2
Molecular Weight519.00 g/mol
Exact Mass518.04
IUPAC Name4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)c1
InChIInChI=1S/C23H19ClN2O6S2/c1-2-32-14-7-10-17(24)16(12-14)21(27)19-20(18-4-3-11-33-18)26(23(29)22(19)28)13-5-8-15(9-6-13)34(25,30)31/h3-12,20,27H,2H2,1H3,(H2,25,30,31)/b21-19-
InChIKeyFKCVVLIIXBDXMY-VZCXRCSSSA-N
XLogP4.07
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.07
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

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
4-[(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671757
propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721906
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671715
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587617
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108672720
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587588
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108671722) is 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccs2)c1.
What is the InChIKey of 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is FKCVVLIIXBDXMY-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H19ClN2O6S2/c1-2-32-14-7-10-17(24)16(12-14)21(27)19-20(18-4-3-11-33-18)26(23(29)22(19)28)13-5-8-15(9-6-13)34(25,30)31/h3-12,20,27H,2H2,1H3,(H2,25,30,31)/b21-19-.
What are the key properties of 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 519.00 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108671722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).