2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C28H29N7O6S — CID 59249191

About 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 59249191) has the molecular formula C28H29N7O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 59249191
• Molecular Formula: C28H29N7O6S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN3CCN(C=O)CC3)c2)c1
• InChI: InChI=1S/C28H29N7O6S/c1-41-22-14-20(13-21(37)16-22)30-27-28(32-25-8-3-2-7-24(25)31-27)33-42(39,40)23-6-4-5-19(15-23)29-26(38)17-34-9-11-35(18-36)12-10-34/h2-8,13-16,18,37H,9-12,17H2,1H3,(H,29,38)(H,30,31)(H,32,33)
• InChIKey: LFRKVWDJHVDNLS-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 59249191) is 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN3CCN(C=O)CC3)c2)c1.

What is the InChIKey of 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is LFRKVWDJHVDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O6S/c1-41-22-14-20(13-21(37)16-22)30-27-28(32-25-8-3-2-7-24(25)31-27)33-42(39,40)23-6-4-5-19(15-23)29-26(38)17-34-9-11-35(18-36)12-10-34/h2-8,13-16,18,37H,9-12,17H2,1H3,(H,29,38)(H,30,31)(H,32,33).

What are the key properties of 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 591.65 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 59249191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).