4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide

C25H30N4O5S — CID 4757227

IUPAC4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1
InChIInChI=1S/C25H30N4O5S/c1-27(2)35(33,34)20-10-8-18(9-11-20)23(30)21-22(19-7-6-12-26-17-19)29(25(32)24(21)31)16-15-28-13-4-3-5-14-28/h6-12,17,21-22H,3-5,13-16H2,1-2H3
InChIKeyIJMXWHPTKRPPQY-UHFFFAOYSA-N
MW498.61 g/mol
LogP1.77
Rot. Bonds8

About 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4757227) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4757227
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1
InChIInChI=1S/C25H30N4O5S/c1-27(2)35(33,34)20-10-8-18(9-11-20)23(30)21-22(19-7-6-12-26-17-19)29(25(32)24(21)31)16-15-28-13-4-3-5-14-28/h6-12,17,21-22H,3-5,13-16H2,1-2H3
InChIKeyIJMXWHPTKRPPQY-UHFFFAOYSA-N
XLogP1.77
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 4757227) is 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1.
What is the InChIKey of 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IJMXWHPTKRPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-27(2)35(33,34)20-10-8-18(9-11-20)23(30)21-22(19-7-6-12-26-17-19)29(25(32)24(21)31)16-15-28-13-4-3-5-14-28/h6-12,17,21-22H,3-5,13-16H2,1-2H3.
What are the key properties of 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dioxo-1-(2-piperidin-1-ylethyl)-2-pyridin-3-ylpyrrolidine-3-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4757227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).