3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide

C26H29N5O5S — CID 135730236

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

3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide (PubChem CID 135730236) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
• PubChem CID: 135730236
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1-c1nc2c(C3CCCC3)nc(C)n2c(=O)[nH]1
• InChI: InChI=1S/C26H29N5O5S/c1-3-36-22-12-11-20(37(34,35)30-19-10-6-7-17(13-19)15-32)14-21(22)24-28-25-23(18-8-4-5-9-18)27-16(2)31(25)26(33)29-24/h6-7,10-14,18,30,32H,3-5,8-9,15H2,1-2H3,(H,28,29,33)
• InChIKey: KDLJFPQJKMBNBP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide (CID 135730236) is 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide.

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

The canonical SMILES for 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cccc(CO)c2)cc1-c1nc2c(C3CCCC3)nc(C)n2c(=O)[nH]1.

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

The InChIKey is KDLJFPQJKMBNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-3-36-22-12-11-20(37(34,35)30-19-10-6-7-17(13-19)15-32)14-21(22)24-28-25-23(18-8-4-5-9-18)27-16(2)31(25)26(33)29-24/h6-7,10-14,18,30,32H,3-5,8-9,15H2,1-2H3,(H,28,29,33).

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

3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 135730236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).