4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide

C20H28N6O3S2 — CID 55453739

About 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide

4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide (PubChem CID 55453739) has the molecular formula C20H28N6O3S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide
• PubChem CID: 55453739
• Molecular Formula: C20H28N6O3S2
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.17
• IUPAC Name: 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide
• SMILES: CCN(CC)S(=O)(=O)c1cc(C(=O)NC(CCSC)c2nnc3ccccn23)n(C)c1
• InChI: InChI=1S/C20H28N6O3S2/c1-5-25(6-2)31(28,29)15-13-17(24(3)14-15)20(27)21-16(10-12-30-4)19-23-22-18-9-7-8-11-26(18)19/h7-9,11,13-14,16H,5-6,10,12H2,1-4H3,(H,21,27)
• InChIKey: UHBZPHRSERVSSU-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide?

The IUPAC name of 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide (CID 55453739) is 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NC(CCSC)c2nnc3ccccn23)n(C)c1.

What is the InChIKey of 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide?

The InChIKey is UHBZPHRSERVSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3S2/c1-5-25(6-2)31(28,29)15-13-17(24(3)14-15)20(27)21-16(10-12-30-4)19-23-22-18-9-7-8-11-26(18)19/h7-9,11,13-14,16H,5-6,10,12H2,1-4H3,(H,21,27).

What are the key properties of 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide?

4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylsulfamoyl)-1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 55453739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).