2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide

C29H32N6O5S — CID 68793536

About 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide

2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide (PubChem CID 68793536) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
• PubChem CID: 68793536
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(C(N)=O)N3CCCC3C)c2)cc(OC)c1
• InChI: InChI=1S/C29H32N6O5S/c1-18-8-7-13-35(18)26(27(30)36)19-9-6-10-23(14-19)41(37,38)34-29-28(32-24-11-4-5-12-25(24)33-29)31-20-15-21(39-2)17-22(16-20)40-3/h4-6,9-12,14-18,26H,7-8,13H2,1-3H3,(H2,30,36)(H,31,32)(H,33,34)
• InChIKey: MGWBHNUAUFZYHF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 148.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide?

The IUPAC name of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide (CID 68793536) is 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide.

What is the SMILES notation for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide?

The canonical SMILES for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(C(N)=O)N3CCCC3C)c2)cc(OC)c1.

What is the InChIKey of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide?

The InChIKey is MGWBHNUAUFZYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-8-7-13-35(18)26(27(30)36)19-9-6-10-23(14-19)41(37,38)34-29-28(32-24-11-4-5-12-25(24)33-29)31-20-15-21(39-2)17-22(16-20)40-3/h4-6,9-12,14-18,26H,7-8,13H2,1-3H3,(H2,30,36)(H,31,32)(H,33,34).

What are the key properties of 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide?

2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide has a molecular weight of 576.68 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 68793536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).