4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide

C27H28F3N5O6S — CID 135707896

IUPAC4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc5c(c4)OC(F)C(F)(F)O5)ccc3OCC)nn12
InChIInChI=1S/C27H28F3N5O6S/c1-4-6-22-32-15(3)23-25(36)33-24(34-35(22)23)18-14-17(8-10-19(18)39-5-2)42(37,38)31-12-11-16-7-9-20-21(13-16)40-26(28)27(29,30)41-20/h7-10,13-14,26,31H,4-6,11-12H2,1-3H3,(H,33,34,36)
InChIKeyMNADDBYCFJYZDE-UHFFFAOYSA-N
MW607.61 g/mol
LogP3.92
Rot. Bonds10

About 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide

4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide (PubChem CID 135707896) has the molecular formula C27H28F3N5O6S and a molecular weight of 607.61 g/mol. Its IUPAC name is 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
PubChem CID135707896
Molecular FormulaC27H28F3N5O6S
Molecular Weight607.61 g/mol
Exact Mass607.17
IUPAC Name4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc5c(c4)OC(F)C(F)(F)O5)ccc3OCC)nn12
InChIInChI=1S/C27H28F3N5O6S/c1-4-6-22-32-15(3)23-25(36)33-24(34-35(22)23)18-14-17(8-10-19(18)39-5-2)42(37,38)31-12-11-16-7-9-20-21(13-16)40-26(28)27(29,30)41-20/h7-10,13-14,26,31H,4-6,11-12H2,1-3H3,(H,33,34,36)
InChIKeyMNADDBYCFJYZDE-UHFFFAOYSA-N
XLogP3.92
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide (CID 135707896) is 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc5c(c4)OC(F)C(F)(F)O5)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is MNADDBYCFJYZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O6S/c1-4-6-22-32-15(3)23-25(36)33-24(34-35(22)23)18-14-17(8-10-19(18)39-5-2)42(37,38)31-12-11-16-7-9-20-21(13-16)40-26(28)27(29,30)41-20/h7-10,13-14,26,31H,4-6,11-12H2,1-3H3,(H,33,34,36).
What are the key properties of 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide?
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 607.61 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[2-(2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 135707896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).