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

C27H40N6O5S — CID 135707889

IUPAC4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC(CC)N4CCOCC4)ccc3OCC)nn12
InChIInChI=1S/C27H40N6O5S/c1-5-9-24-29-22(7-3)25-27(34)30-26(31-33(24)25)21-18-20(10-11-23(21)38-8-4)39(35,36)28-13-12-19(6-2)32-14-16-37-17-15-32/h10-11,18-19,28H,5-9,12-17H2,1-4H3,(H,30,31,34)
InChIKeyUVZCOOCMSVQONT-UHFFFAOYSA-N
MW560.72 g/mol
LogP2.78
Rot. Bonds13

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

4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide (PubChem CID 135707889) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide
PubChem CID135707889
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC(CC)N4CCOCC4)ccc3OCC)nn12
InChIInChI=1S/C27H40N6O5S/c1-5-9-24-29-22(7-3)25-27(34)30-26(31-33(24)25)21-18-20(10-11-23(21)38-8-4)39(35,36)28-13-12-19(6-2)32-14-16-37-17-15-32/h10-11,18-19,28H,5-9,12-17H2,1-4H3,(H,30,31,34)
InChIKeyUVZCOOCMSVQONT-UHFFFAOYSA-N
XLogP2.78
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-ethyl-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708036
2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135707868
4-ethoxy-N-[2-(4-hydroxyphenyl)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707933
N-[3-(dimethylamino)propyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 135708051
4-ethoxy-N-[2-(N-methylanilino)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707899
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 135707886
N-[3-(1,3-dioxolan-4-ylmethoxy)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708039
N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
CID 135708028
4-ethoxy-N-(2-hydroxy-2-phenylethyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707938
2-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769472

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide (CID 135707889) is 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide is CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCC(CC)N4CCOCC4)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide?
The InChIKey is UVZCOOCMSVQONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-5-9-24-29-22(7-3)25-27(34)30-26(31-33(24)25)21-18-20(10-11-23(21)38-8-4)39(35,36)28-13-12-19(6-2)32-14-16-37-17-15-32/h10-11,18-19,28H,5-9,12-17H2,1-4H3,(H,30,31,34).
What are the key properties of 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide?
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide has a molecular weight of 560.72 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(3-morpholin-4-ylpentyl)benzenesulfonamide is sourced from PubChem (CID 135707889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).