4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C22H26N4O5S — CID 2913771

IUPAC4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C22H26N4O5S/c1-24(2)12-13-26-19(16-6-5-11-23-14-16)18(21(28)22(26)29)20(27)15-7-9-17(10-8-15)32(30,31)25(3)4/h5-11,14,19,27H,12-13H2,1-4H3
InChIKeyZRVSQKKAQLWKNG-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.32
Rot. Bonds7

About 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2913771) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2913771
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccnc1
InChIInChI=1S/C22H26N4O5S/c1-24(2)12-13-26-19(16-6-5-11-23-14-16)18(21(28)22(26)29)20(27)15-7-9-17(10-8-15)32(30,31)25(3)4/h5-11,14,19,27H,12-13H2,1-4H3
InChIKeyZRVSQKKAQLWKNG-UHFFFAOYSA-N
XLogP1.32
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 2913771) is 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccnc1.
What is the InChIKey of 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZRVSQKKAQLWKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-24(2)12-13-26-19(16-6-5-11-23-14-16)18(21(28)22(26)29)20(27)15-7-9-17(10-8-15)32(30,31)25(3)4/h5-11,14,19,27H,12-13H2,1-4H3.
What are the key properties of 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2913771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).