N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C26H37N5O5S — CID 135708015

About N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135708015) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135708015
• Molecular Formula: C26H37N5O5S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(CO)CC4CCCCC4)ccc3OCC)nn12
• InChI: InChI=1S/C26H37N5O5S/c1-4-9-23-27-17(3)24-26(33)28-25(29-31(23)24)21-15-20(12-13-22(21)36-5-2)37(34,35)30-19(16-32)14-18-10-7-6-8-11-18/h12-13,15,18-19,30,32H,4-11,14,16H2,1-3H3,(H,28,29,33)
• InChIKey: JIHZMXXJYBGTFE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The IUPAC name of N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135708015) is N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(CO)CC4CCCCC4)ccc3OCC)nn12.

What is the InChIKey of N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The InChIKey is JIHZMXXJYBGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-4-9-23-27-17(3)24-26(33)28-25(29-31(23)24)21-15-20(12-13-22(21)36-5-2)37(34,35)30-19(16-32)14-18-10-7-6-8-11-18/h12-13,15,18-19,30,32H,4-11,14,16H2,1-3H3,(H,28,29,33).

What are the key properties of N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 531.68 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexyl-3-hydroxypropan-2-yl)-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135708015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).