4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C24H22N4O5S — CID 2913437

IUPAC4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1
InChIInChI=1S/C24H22N4O5S/c1-27(2)34(32,33)19-7-5-18(6-8-19)22(29)20-21(17-9-12-25-13-10-17)28(24(31)23(20)30)15-16-4-3-11-26-14-16/h3-14,21,29H,15H2,1-2H3
InChIKeyALVKUGHAQNSDJL-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.35
Rot. Bonds6

About 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2913437) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2913437
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1
InChIInChI=1S/C24H22N4O5S/c1-27(2)34(32,33)19-7-5-18(6-8-19)22(29)20-21(17-9-12-25-13-10-17)28(24(31)23(20)30)15-16-4-3-11-26-14-16/h3-14,21,29H,15H2,1-2H3
InChIKeyALVKUGHAQNSDJL-UHFFFAOYSA-N
XLogP2.35
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6202186
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
4-[hydroxy-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 2910989
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
4-[[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4751585
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3252355
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1324351
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
(4E,5S)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98287168
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1083236
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 2913437) is 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1.
What is the InChIKey of 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ALVKUGHAQNSDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-27(2)34(32,33)19-7-5-18(6-8-19)22(29)20-21(17-9-12-25-13-10-17)28(24(31)23(20)30)15-16-4-3-11-26-14-16/h3-14,21,29H,15H2,1-2H3.
What are the key properties of 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2913437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).