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

C28H35N5O6S — CID 135769672

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

4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769672) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135769672
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)NCCc2ccc(O)c(OC)c2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H35N5O6S/c1-6-19(7-2)27-30-17(4)25-28(35)31-26(32-33(25)27)21-16-20(10-12-23(21)39-8-3)40(36,37)29-14-13-18-9-11-22(34)24(15-18)38-5/h9-12,15-16,19,29,34H,6-8,13-14H2,1-5H3,(H,31,32,35)
• InChIKey: OXXMSDQKWGFPAS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769672) is 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-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-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCc2ccc(O)c(OC)c2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.

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

The InChIKey is OXXMSDQKWGFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-6-19(7-2)27-30-17(4)25-28(35)31-26(32-33(25)27)21-16-20(10-12-23(21)39-8-3)40(36,37)29-14-13-18-9-11-22(34)24(15-18)38-5/h9-12,15-16,19,29,34H,6-8,13-14H2,1-5H3,(H,31,32,35).

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

4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 569.68 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).