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

C30H37N5O5S — CID 135738369

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

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide (PubChem CID 135738369) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 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-(1-hydroxyethyl)-N-(3-phenylpropyl)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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide
• PubChem CID: 135738369
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CCCc2ccccc2)C(C)O)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C30H37N5O5S/c1-4-40-26-17-16-24(41(38,39)34(21(3)36)18-10-13-22-11-6-5-7-12-22)19-25(26)28-32-30(37)27-20(2)31-29(35(27)33-28)23-14-8-9-15-23/h5-7,11-12,16-17,19,21,23,36H,4,8-10,13-15,18H2,1-3H3,(H,32,33,37)
• InChIKey: SDIOAUDOWAJCLX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(1-hydroxyethyl)-N-(3-phenylpropyl)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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide (CID 135738369) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxyethyl)-N-(3-phenylpropyl)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-(1-hydroxyethyl)-N-(3-phenylpropyl)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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCCc2ccccc2)C(C)O)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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide?

The InChIKey is SDIOAUDOWAJCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-4-40-26-17-16-24(41(38,39)34(21(3)36)18-10-13-22-11-6-5-7-12-22)19-25(26)28-32-30(37)27-20(2)31-29(35(27)33-28)23-14-8-9-15-23/h5-7,11-12,16-17,19,21,23,36H,4,8-10,13-15,18H2,1-3H3,(H,32,33,37).

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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide?

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide has a molecular weight of 579.72 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-hydroxyethyl)-N-(3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 135738369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).