4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

C25H20N2O7S — CID 108678416

IUPAC4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccccc2)cc1
InChIInChI=1S/C25H20N2O7S/c26-35(31,32)18-9-7-17(8-10-18)27-22(15-4-2-1-3-5-15)21(24(29)25(27)30)23(28)16-6-11-19-20(14-16)34-13-12-33-19/h1-11,14,22,28H,12-13H2,(H2,26,31,32)/b23-21-
InChIKeyWJUKTIYHDZQQJK-LNVKXUELSA-N
MW492.51 g/mol
LogP2.73
Rot. Bonds4

About 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108678416) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108678416
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccccc2)cc1
InChIInChI=1S/C25H20N2O7S/c26-35(31,32)18-9-7-17(8-10-18)27-22(15-4-2-1-3-5-15)21(24(29)25(27)30)23(28)16-6-11-19-20(14-16)34-13-12-33-19/h1-11,14,22,28H,12-13H2,(H2,26,31,32)/b23-21-
InChIKeyWJUKTIYHDZQQJK-LNVKXUELSA-N
XLogP2.73
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.73
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

N-[4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599022
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612215
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618940
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596785
4-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673607
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598190
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711786
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598303
(4Z)-1-(2,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639617
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717211

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (CID 108678416) is 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2ccccc2)cc1.
What is the InChIKey of 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is WJUKTIYHDZQQJK-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O7S/c26-35(31,32)18-9-7-17(8-10-18)27-22(15-4-2-1-3-5-15)21(24(29)25(27)30)23(28)16-6-11-19-20(14-16)34-13-12-33-19/h1-11,14,22,28H,12-13H2,(H2,26,31,32)/b23-21-.
What are the key properties of 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 492.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).