2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C24H22BrN5O5S — CID 59249165

About 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 59249165) has the molecular formula C24H22BrN5O5S and a molecular weight of 572.44 g/mol. Its IUPAC name is 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 59249165
• Molecular Formula: C24H22BrN5O5S
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.05
• IUPAC Name: 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CBr)c2)cc(OC)c1
• InChI: InChI=1S/C24H22BrN5O5S/c1-34-17-10-16(11-18(13-17)35-2)27-23-24(29-21-9-4-3-8-20(21)28-23)30-36(32,33)19-7-5-6-15(12-19)26-22(31)14-25/h3-13H,14H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)
• InChIKey: IDGCWUXVNMIIMO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 59249165) is 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CBr)c2)cc(OC)c1.

What is the InChIKey of 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is IDGCWUXVNMIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O5S/c1-34-17-10-16(11-18(13-17)35-2)27-23-24(29-21-9-4-3-8-20(21)28-23)30-36(32,33)19-7-5-6-15(12-19)26-22(31)14-25/h3-13H,14H2,1-2H3,(H,26,31)(H,27,28)(H,29,30).

What are the key properties of 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 572.44 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 59249165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).