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

C27H33N5O7S — CID 135707931

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

4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135707931) has the molecular formula C27H33N5O7S and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135707931
• Molecular Formula: C27H33N5O7S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.21
• IUPAC Name: 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-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)NCCc4cc(OC)c(O)c(OC)c4)ccc3OCC)nn12
• InChI: InChI=1S/C27H33N5O7S/c1-6-8-23-29-16(3)24-27(34)30-26(31-32(23)24)19-15-18(9-10-20(19)39-7-2)40(35,36)28-12-11-17-13-21(37-4)25(33)22(14-17)38-5/h9-10,13-15,28,33H,6-8,11-12H2,1-5H3,(H,30,31,34)
• InChIKey: PBXVJSBRNVPJQH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135707931) is 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-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 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-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)NCCc4cc(OC)c(O)c(OC)c4)ccc3OCC)nn12.

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

The InChIKey is PBXVJSBRNVPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S/c1-6-8-23-29-16(3)24-27(34)30-26(31-32(23)24)19-15-18(9-10-20(19)39-7-2)40(35,36)28-12-11-17-13-21(37-4)25(33)22(14-17)38-5/h9-10,13-15,28,33H,6-8,11-12H2,1-5H3,(H,30,31,34).

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

4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 571.66 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135707931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).