2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C29H35N7O5S — CID 70906967

About 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 70906967) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 70906967
• Molecular Formula: C29H35N7O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.24
• IUPAC Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)CCN(C)C)c2)c1
• InChI: InChI=1S/C29H35N7O5S/c1-35(2)12-13-36(3)18-27(38)30-21-8-7-9-24(17-21)42(39,40)34-29-28(32-25-10-5-6-11-26(25)33-29)31-22-14-20(19-37)15-23(16-22)41-4/h5-11,14-17,37H,12-13,18-19H2,1-4H3,(H,30,38)(H,31,32)(H,33,34)
• InChIKey: GSHJCLRCLLZWNR-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 149.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 70906967) is 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(CO)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)CN(C)CCN(C)C)c2)c1.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is GSHJCLRCLLZWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5S/c1-35(2)12-13-36(3)18-27(38)30-21-8-7-9-24(17-21)42(39,40)34-29-28(32-25-10-5-6-11-26(25)33-29)31-22-14-20(19-37)15-23(16-22)41-4/h5-11,14-17,37H,12-13,18-19H2,1-4H3,(H,30,38)(H,31,32)(H,33,34).

What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 593.71 g/mol, XLogP of 3.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 70906967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).