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

C28H33N5O6S — CID 135769571

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

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 135769571) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide
• PubChem CID: 135769571
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(OC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H33N5O6S/c1-4-39-24-13-12-21(40(36,37)29-16-23(34)19-10-7-11-20(14-19)38-3)15-22(24)26-31-28(35)25-17(2)30-27(33(25)32-26)18-8-5-6-9-18/h7,10-15,18,23,29,34H,4-6,8-9,16H2,1-3H3,(H,31,32,35)
• InChIKey: VZDAMDLINBWPKM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide (CID 135769571) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(OC)c2)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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide?

The InChIKey is VZDAMDLINBWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-4-39-24-13-12-21(40(36,37)29-16-23(34)19-10-7-11-20(14-19)38-3)15-22(24)26-31-28(35)25-17(2)30-27(33(25)32-26)18-8-5-6-9-18/h7,10-15,18,23,29,34H,4-6,8-9,16H2,1-3H3,(H,31,32,35).

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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide?

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 567.67 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 135769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).