4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C24H28N4O6S — CID 1326415

About 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 1326415) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 1326415
• Molecular Formula: C24H28N4O6S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1
• InChI: InChI=1S/C24H28N4O6S/c1-26(2)35(32,33)19-7-5-17(6-8-19)22(29)20-21(18-4-3-9-25-16-18)28(24(31)23(20)30)11-10-27-12-14-34-15-13-27/h3-9,16,21,29H,10-15H2,1-2H3/t21-/m0/s1
• InChIKey: GEIARGIYRPNJDK-NRFANRHFSA-N
• XLogP: 1.09
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 1326415) is 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1.

What is the InChIKey of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is GEIARGIYRPNJDK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-26(2)35(32,33)19-7-5-17(6-8-19)22(29)20-21(18-4-3-9-25-16-18)28(24(31)23(20)30)11-10-27-12-14-34-15-13-27/h3-9,16,21,29H,10-15H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 500.58 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 1326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).