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

C28H36N6O5S — CID 135707886

IUPAC4-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
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(CN(C)CCO)c4)ccc3OCC)nn12
InChIInChI=1S/C28H36N6O5S/c1-5-9-25-29-23(6-2)26-28(36)30-27(31-34(25)26)22-17-21(12-13-24(22)39-7-3)40(37,38)32-20-11-8-10-19(16-20)18-33(4)14-15-35/h8,10-13,16-17,32,35H,5-7,9,14-15,18H2,1-4H3,(H,30,31,36)
InChIKeyYARRDONHDHNYNK-UHFFFAOYSA-N
MW568.70 g/mol
LogP3.22
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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide

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 (PubChem CID 135707886) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
PubChem CID135707886
Molecular FormulaC28H36N6O5S
Molecular Weight568.70 g/mol
Exact Mass568.25
IUPAC Name4-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
SMILESCCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(CN(C)CCO)c4)ccc3OCC)nn12
InChIInChI=1S/C28H36N6O5S/c1-5-9-25-29-23(6-2)26-28(36)30-27(31-34(25)26)22-17-21(12-13-24(22)39-7-3)40(37,38)32-20-11-8-10-19(16-20)18-33(4)14-15-35/h8,10-13,16-17,32,35H,5-7,9,14-15,18H2,1-4H3,(H,30,31,36)
InChIKeyYARRDONHDHNYNK-UHFFFAOYSA-N
XLogP3.22
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
4-ethoxy-N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707987
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 135707902
4-ethoxy-N-(4-ethoxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707985
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
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-(4-methoxy-3-propan-2-yloxyphenyl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707967
4-ethoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707991
N-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769938
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-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

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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide (CID 135707886) is 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.
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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide is CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4cccc(CN(C)CCO)c4)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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is YARRDONHDHNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-5-9-25-29-23(6-2)26-28(36)30-27(31-34(25)26)22-17-21(12-13-24(22)39-7-3)40(37,38)32-20-11-8-10-19(16-20)18-33(4)14-15-35/h8,10-13,16-17,32,35H,5-7,9,14-15,18H2,1-4H3,(H,30,31,36).
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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide?
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 has a molecular weight of 568.70 g/mol, XLogP of 3.22, 13 rotatable bonds, 3 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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 135707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).