N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C27H25N5O8S — CID 25046459

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 25046459) has the molecular formula C27H25N5O8S and a molecular weight of 579.59 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• PubChem CID: 25046459
• Molecular Formula: C27H25N5O8S
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.14
• IUPAC Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C27H25N5O8S/c1-17(33)29-20-7-9-21(10-8-20)31-25(34)16-24(27(31)36)30(26(35)19-3-2-4-22(15-19)32(37)38)14-13-18-5-11-23(12-6-18)41(28,39)40/h2-12,15,24H,13-14,16H2,1H3,(H,29,33)(H2,28,39,40)
• InChIKey: XFSDJOALXJEXJS-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 190.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 25046459) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is CC(=O)Nc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

The InChIKey is XFSDJOALXJEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O8S/c1-17(33)29-20-7-9-21(10-8-20)31-25(34)16-24(27(31)36)30(26(35)19-3-2-4-22(15-19)32(37)38)14-13-18-5-11-23(12-6-18)41(28,39)40/h2-12,15,24H,13-14,16H2,1H3,(H,29,33)(H2,28,39,40).

What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 579.59 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 25046459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).