ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H25ClN2O6S — CID 23801832

About ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23801832) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23801832
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H25ClN2O6S/c1-2-36-27(33)20-11-13-22(14-12-20)30-25(31)18-24(26(30)32)29(16-15-19-7-6-8-21(28)17-19)37(34,35)23-9-4-3-5-10-23/h3-14,17,24H,2,15-16,18H2,1H3
• InChIKey: KFABXCSRROOCOB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23801832) is ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3cccc(Cl)c3)S(=O)(=O)c3ccccc3)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is KFABXCSRROOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-2-36-27(33)20-11-13-22(14-12-20)30-25(31)18-24(26(30)32)29(16-15-19-7-6-8-21(28)17-19)37(34,35)23-9-4-3-5-10-23/h3-14,17,24H,2,15-16,18H2,1H3.

What are the key properties of ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 541.03 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[benzenesulfonyl-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23801832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).