N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide

C26H31N5O5S — CID 135730274

About N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide

N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide (PubChem CID 135730274) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135730274
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
• SMILES: CCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)Cc4ccccc4)ccc3OCC)nc12
• InChI: InChI=1S/C26H31N5O5S/c1-4-9-22-25-28-24(29-26(33)31(25)18(3)27-22)21-16-20(12-13-23(21)36-5-2)37(34,35)30(14-15-32)17-19-10-7-6-8-11-19/h6-8,10-13,16,32H,4-5,9,14-15,17H2,1-3H3,(H,28,29,33)
• InChIKey: WMAVYKWFAMBQIY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide?

The IUPAC name of N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide (CID 135730274) is N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)Cc4ccccc4)ccc3OCC)nc12.

What is the InChIKey of N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide?

The InChIKey is WMAVYKWFAMBQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-4-9-22-25-28-24(29-26(33)31(25)18(3)27-22)21-16-20(12-13-23(21)36-5-2)37(34,35)30(14-15-32)17-19-10-7-6-8-11-19/h6-8,10-13,16,32H,4-5,9,14-15,17H2,1-3H3,(H,28,29,33).

What are the key properties of N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide?

N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135730274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).