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

C31H30N6O6S — CID 59249129

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

N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide (PubChem CID 59249129) has the molecular formula C31H30N6O6S and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide.

Molecular Properties

• Compound Name: N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide
• PubChem CID: 59249129
• Molecular Formula: C31H30N6O6S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide
• SMILES: COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CNOCc3ccc(C)cc3)c2)c1
• InChI: InChI=1S/C31H30N6O6S/c1-20-10-12-21(13-11-20)19-43-32-18-29(39)33-22-6-5-7-26(16-22)44(40,41)37-31-30(35-27-8-3-4-9-28(27)36-31)34-23-14-24(38)17-25(15-23)42-2/h3-17,32,38H,18-19H2,1-2H3,(H,33,39)(H,34,35)(H,36,37)
• InChIKey: WQGZEDRKQLUBPE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 163.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide (CID 59249129) is N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide.

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

The canonical SMILES for N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide is COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CNOCc3ccc(C)cc3)c2)c1.

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

The InChIKey is WQGZEDRKQLUBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O6S/c1-20-10-12-21(13-11-20)19-43-32-18-29(39)33-22-6-5-7-26(16-22)44(40,41)37-31-30(35-27-8-3-4-9-28(27)36-31)34-23-14-24(38)17-25(15-23)42-2/h3-17,32,38H,18-19H2,1-2H3,(H,33,39)(H,34,35)(H,36,37).

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

N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide has a molecular weight of 614.68 g/mol, XLogP of 4.86, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide is sourced from PubChem (CID 59249129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).