4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

C22H17ClN4O8S — CID 25043373

About 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 25043373) has the molecular formula C22H17ClN4O8S and a molecular weight of 532.92 g/mol. Its IUPAC name is 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
• PubChem CID: 25043373
• Molecular Formula: C22H17ClN4O8S
• Molecular Weight: 532.92 g/mol
• Exact Mass: 532.05
• IUPAC Name: 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
• SMILES: NS(=O)(=O)c1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C22H17ClN4O8S/c23-17-8-3-13(10-18(17)27(31)32)21(29)25(12-15-2-1-9-35-15)19-11-20(28)26(22(19)30)14-4-6-16(7-5-14)36(24,33)34/h1-10,19H,11-12H2,(H2,24,33,34)
• InChIKey: LZVCFUGWTSEPJW-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 174.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.92
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
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 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 25043373) is 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The canonical SMILES for 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is NS(=O)(=O)c1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The InChIKey is LZVCFUGWTSEPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O8S/c23-17-8-3-13(10-18(17)27(31)32)21(29)25(12-15-2-1-9-35-15)19-11-20(28)26(22(19)30)14-4-6-16(7-5-14)36(24,33)34/h1-10,19H,11-12H2,(H2,24,33,34).

What are the key properties of 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 532.92 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 25043373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).