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

C30H35N7O5S — CID 59249158

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

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide (PubChem CID 59249158) has the molecular formula C30H35N7O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide
• PubChem CID: 59249158
• Molecular Formula: C30H35N7O5S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.24
• IUPAC Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)C3CCN(C)C3)c2)cc(OC)c1
• InChI: InChI=1S/C30H35N7O5S/c1-36-13-12-22(18-36)37(2)19-28(38)31-20-8-7-9-25(16-20)43(39,40)35-30-29(33-26-10-5-6-11-27(26)34-30)32-21-14-23(41-3)17-24(15-21)42-4/h5-11,14-17,22H,12-13,18-19H2,1-4H3,(H,31,38)(H,32,33)(H,34,35)
• InChIKey: CAQRNDLMGCSLJR-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide (CID 59249158) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide.

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

The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)C3CCN(C)C3)c2)cc(OC)c1.

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

The InChIKey is CAQRNDLMGCSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O5S/c1-36-13-12-22(18-36)37(2)19-28(38)31-20-8-7-9-25(16-20)43(39,40)35-30-29(33-26-10-5-6-11-27(26)34-30)32-21-14-23(41-3)17-24(15-21)42-4/h5-11,14-17,22H,12-13,18-19H2,1-4H3,(H,31,38)(H,32,33)(H,34,35).

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

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide has a molecular weight of 605.72 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]acetamide is sourced from PubChem (CID 59249158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).