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

C31H29FN6O5S — CID 59249110

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

2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 59249110) has the molecular formula C31H29FN6O5S and a molecular weight of 616.68 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 59249110
• Molecular Formula: C31H29FN6O5S
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.19
• IUPAC Name: 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CNCc3cc(F)ccc3C)c2)c1
• InChI: InChI=1S/C31H29FN6O5S/c1-19-10-11-21(32)12-20(19)17-33-18-29(40)34-22-6-5-7-26(15-22)44(41,42)38-31-30(36-27-8-3-4-9-28(27)37-31)35-23-13-24(39)16-25(14-23)43-2/h3-16,33,39H,17-18H2,1-2H3,(H,34,40)(H,35,36)(H,37,38)
• InChIKey: OQYYHCLJDFETMB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 154.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 59249110) is 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

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

The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(O)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CNCc3cc(F)ccc3C)c2)c1.

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

The InChIKey is OQYYHCLJDFETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O5S/c1-19-10-11-21(32)12-20(19)17-33-18-29(40)34-22-6-5-7-26(15-22)44(41,42)38-31-30(36-27-8-3-4-9-28(27)37-31)35-23-13-24(39)16-25(14-23)43-2/h3-16,33,39H,17-18H2,1-2H3,(H,34,40)(H,35,36)(H,37,38).

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

2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 616.68 g/mol, XLogP of 5.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 59249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).