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

C23H18ClN3O6S — CID 108672720

IUPAC4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccn2)c1
InChIInChI=1S/C23H18ClN3O6S/c1-33-14-7-10-17(24)16(12-14)21(28)19-20(18-4-2-3-11-26-18)27(23(30)22(19)29)13-5-8-15(9-6-13)34(25,31)32/h2-12,20,28H,1H3,(H2,25,31,32)/b21-19+
InChIKeyKEVADAIINKHLJR-XUTLUUPISA-N
MW499.93 g/mol
LogP3.02
Rot. Bonds5

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

4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108672720) has the molecular formula C23H18ClN3O6S and a molecular weight of 499.93 g/mol. Its IUPAC name is 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108672720
Molecular FormulaC23H18ClN3O6S
Molecular Weight499.93 g/mol
Exact Mass499.06
IUPAC Name4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccn2)c1
InChIInChI=1S/C23H18ClN3O6S/c1-33-14-7-10-17(24)16(12-14)21(28)19-20(18-4-2-3-11-26-18)27(23(30)22(19)29)13-5-8-15(9-6-13)34(25,31)32/h2-12,20,28H,1H3,(H2,25,31,32)/b21-19+
InChIKeyKEVADAIINKHLJR-XUTLUUPISA-N
XLogP3.02
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.02
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-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108672666
4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108672694
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589897
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626413
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626167
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588899
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626432
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626166
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672069
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632894
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626770

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108672720) is 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccn2)c1.
What is the InChIKey of 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is KEVADAIINKHLJR-XUTLUUPISA-N. The full InChI is InChI=1S/C23H18ClN3O6S/c1-33-14-7-10-17(24)16(12-14)21(28)19-20(18-4-2-3-11-26-18)27(23(30)22(19)29)13-5-8-15(9-6-13)34(25,31)32/h2-12,20,28H,1H3,(H2,25,31,32)/b21-19+.
What are the key properties of 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 499.93 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).