4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C24H22N2O7S — CID 108686133

IUPAC4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H22N2O7S/c1-3-32-17-6-4-5-15(13-17)22(27)20-21(19-12-7-14(2)33-19)26(24(29)23(20)28)16-8-10-18(11-9-16)34(25,30)31/h4-13,21,27H,3H2,1-2H3,(H2,25,30,31)/b22-20-
InChIKeyRRVYMMFUTYSXMR-XDOYNYLZSA-N
MW482.51 g/mol
LogP3.26
Rot. Bonds6

About 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108686133) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID108686133
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccc(C)o2)c1
InChIInChI=1S/C24H22N2O7S/c1-3-32-17-6-4-5-15(13-17)22(27)20-21(19-12-7-14(2)33-19)26(24(29)23(20)28)16-8-10-18(11-9-16)34(25,30)31/h4-13,21,27H,3H2,1-2H3,(H2,25,30,31)/b22-20-
InChIKeyRRVYMMFUTYSXMR-XDOYNYLZSA-N
XLogP3.26
TPSA140.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.26
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-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(4-piperidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108685958
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108658225
(4Z)-1-(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608941
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657570
4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108686151
4-[(3E)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697782
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108658837
(4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658173
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658489
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608936
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6275910
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609445

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 108686133) is 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccc(C)o2)c1.
What is the InChIKey of 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is RRVYMMFUTYSXMR-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-3-32-17-6-4-5-15(13-17)22(27)20-21(19-12-7-14(2)33-19)26(24(29)23(20)28)16-8-10-18(11-9-16)34(25,30)31/h4-13,21,27H,3H2,1-2H3,(H2,25,30,31)/b22-20-.
What are the key properties of 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 482.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108686133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).