5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

C27H29ClN6O5S — CID 25101760

About 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (PubChem CID 25101760) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
• PubChem CID: 25101760
• Molecular Formula: C27H29ClN6O5S
• Molecular Weight: 585.09 g/mol
• Exact Mass: 584.16
• IUPAC Name: 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)c(C(=O)NCCN(C)C)c2)c1
• InChI: InChI=1S/C27H29ClN6O5S/c1-34(2)14-13-29-27(35)19-16-18(10-12-24(19)39-4)40(36,37)33-26-25(30-21-7-5-6-8-22(21)31-26)32-23-15-17(38-3)9-11-20(23)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,35)(H,30,32)(H,31,33)
• InChIKey: TWOGHLZTICRDDT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.09
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The IUPAC name of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (CID 25101760) is 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The canonical SMILES for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)c(C(=O)NCCN(C)C)c2)c1.

What is the InChIKey of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The InChIKey is TWOGHLZTICRDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-34(2)14-13-29-27(35)19-16-18(10-12-24(19)39-4)40(36,37)33-26-25(30-21-7-5-6-8-22(21)31-26)32-23-15-17(38-3)9-11-20(23)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,35)(H,30,32)(H,31,33).

What are the key properties of 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide has a molecular weight of 585.09 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 25101760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).