3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C26H36N6O5S — CID 135769586

About 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 135769586) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
• PubChem CID: 135769586
• Molecular Formula: C26H36N6O5S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H36N6O5S/c1-3-37-22-10-9-20(38(34,35)27-11-6-12-31-13-15-36-16-14-31)17-21(22)24-29-26(33)23-18(2)28-25(32(23)30-24)19-7-4-5-8-19/h9-10,17,19,27H,3-8,11-16H2,1-2H3,(H,29,30,33)
• InChIKey: ORMZCPZBTCHCSH-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 135769586) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

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

The canonical SMILES for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.

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

The InChIKey is ORMZCPZBTCHCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-3-37-22-10-9-20(38(34,35)27-11-6-12-31-13-15-36-16-14-31)17-21(22)24-29-26(33)23-18(2)28-25(32(23)30-24)19-7-4-5-8-19/h9-10,17,19,27H,3-8,11-16H2,1-2H3,(H,29,30,33).

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

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 544.68 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 135769586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).