4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide

C25H20Cl2N4O5S — CID 1408256

About 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide

4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide (PubChem CID 1408256) has the molecular formula C25H20Cl2N4O5S and a molecular weight of 559.43 g/mol. Its IUPAC name is 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide
• PubChem CID: 1408256
• Molecular Formula: C25H20Cl2N4O5S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.05
• IUPAC Name: 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C25H20Cl2N4O5S/c26-18-7-3-16(4-8-18)14-31-24(33)21(27)22(25(31)34)29-13-15-1-5-17(6-2-15)23(32)30-19-9-11-20(12-10-19)37(28,35)36/h1-12,29H,13-14H2,(H,30,32)(H2,28,35,36)
• InChIKey: FLBQZAGSCIHGRZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide?

The IUPAC name of 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide (CID 1408256) is 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide.

What is the SMILES notation for 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide?

The canonical SMILES for 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccc(NC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccc(Cl)cc4)C3=O)cc2)cc1.

What is the InChIKey of 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide?

The InChIKey is FLBQZAGSCIHGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O5S/c26-18-7-3-16(4-8-18)14-31-24(33)21(27)22(25(31)34)29-13-15-1-5-17(6-2-15)23(32)30-19-9-11-20(12-10-19)37(28,35)36/h1-12,29H,13-14H2,(H,30,32)(H2,28,35,36).

What are the key properties of 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide?

4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide has a molecular weight of 559.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 1408256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).