N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C21H28N6O3S — CID 4843317

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 4843317) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 4843317
• Molecular Formula: C21H28N6O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.19
• IUPAC Name: N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)ccc1C
• InChI: InChI=1S/C21H28N6O3S/c1-6-26(7-2)31(29,30)19-12-17(9-8-14(19)3)25-20(28)11-10-18-15(4)24-21-22-13-23-27(21)16(18)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,25,28)
• InChIKey: FLMDQMLKCJPIHX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 109.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 4843317) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2c(C)nc3ncnn3c2C)ccc1C.

What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The InChIKey is FLMDQMLKCJPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-6-26(7-2)31(29,30)19-12-17(9-8-14(19)3)25-20(28)11-10-18-15(4)24-21-22-13-23-27(21)16(18)5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,25,28).

What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 444.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 4843317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).