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

C24H26BrN3O6S2 — CID 25045722

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

4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 25045722) has the molecular formula C24H26BrN3O6S2 and a molecular weight of 596.53 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 25045722
• Molecular Formula: C24H26BrN3O6S2
• Molecular Weight: 596.53 g/mol
• Exact Mass: 595.04
• IUPAC Name: 4-[3-[(4-bromophenyl)sulfonyl-[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)c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C24H26BrN3O6S2/c25-18-6-10-21(11-7-18)36(33,34)27(15-14-17-4-2-1-3-5-17)22-16-23(29)28(24(22)30)19-8-12-20(13-9-19)35(26,31)32/h4,6-13,22H,1-3,5,14-16H2,(H2,26,31,32)
• InChIKey: OEMCDBJVQVOSFM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 134.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	3.31
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-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 25045722) is 4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-[(4-bromophenyl)sulfonyl-[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)c3ccc(Br)cc3)C2=O)cc1.

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

The InChIKey is OEMCDBJVQVOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O6S2/c25-18-6-10-21(11-7-18)36(33,34)27(15-14-17-4-2-1-3-5-17)22-16-23(29)28(24(22)30)19-8-12-20(13-9-19)35(26,31)32/h4,6-13,22H,1-3,5,14-16H2,(H2,26,31,32).

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

4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 596.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-bromophenyl)sulfonyl-[2-(cyclohexen-1-yl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25045722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).