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

C24H27N3O6S2 — CID 25043592

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

4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 25043592) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 25043592
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)S(=O)(=O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C24H27N3O6S2/c25-34(30,31)20-13-11-19(12-14-20)27-23(28)17-22(24(27)29)26(16-15-18-7-3-1-4-8-18)35(32,33)21-9-5-2-6-10-21/h2,5-7,9-14,22H,1,3-4,8,15-17H2,(H2,25,30,31)
• InChIKey: UNBCATBDFTVQRC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 134.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 25043592) is 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)CC(N(CCC3=CCCCC3)S(=O)(=O)c3ccccc3)C2=O)cc1.

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

The InChIKey is UNBCATBDFTVQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c25-34(30,31)20-13-11-19(12-14-20)27-23(28)17-22(24(27)29)26(16-15-18-7-3-1-4-8-18)35(32,33)21-9-5-2-6-10-21/h2,5-7,9-14,22H,1,3-4,8,15-17H2,(H2,25,30,31).

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

4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 517.63 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[benzenesulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25043592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).