ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate

C28H33N5O6S — CID 135769848

IUPACethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(C(CC)CC)nc(C)c4c(=O)[nH]3)c2)c1
InChIInChI=1S/C28H33N5O6S/c1-6-18(7-2)26-29-17(5)24-27(34)30-25(31-33(24)26)22-16-21(13-14-23(22)38-8-3)40(36,37)32-20-12-10-11-19(15-20)28(35)39-9-4/h10-16,18,32H,6-9H2,1-5H3,(H,30,31,34)
InChIKeyGOCUKFMIMDQIBF-UHFFFAOYSA-N
MW567.67 g/mol
LogP4.67
Rot. Bonds11

About ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate

ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate (PubChem CID 135769848) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate
PubChem CID135769848
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Nameethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(C(CC)CC)nc(C)c4c(=O)[nH]3)c2)c1
InChIInChI=1S/C28H33N5O6S/c1-6-18(7-2)26-29-17(5)24-27(34)30-25(31-33(24)26)22-16-21(13-14-23(22)38-8-3)40(36,37)32-20-12-10-11-19(15-20)28(35)39-9-4/h10-16,18,32H,6-9H2,1-5H3,(H,30,31,34)
InChIKeyGOCUKFMIMDQIBF-UHFFFAOYSA-N
XLogP4.67
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 139916571
propan-2-yl 2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 135769857
4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769679
4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 135769663
2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769490
4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769686
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135738380
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769894
2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
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
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
4-(amino-butyl-oxo-λ6-sulfanylidene)-2-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]butanoic acid
CID 136659976

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate (CID 135769848) is ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(C(CC)CC)nc(C)c4c(=O)[nH]3)c2)c1.
What is the InChIKey of ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate?
The InChIKey is GOCUKFMIMDQIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-6-18(7-2)26-29-17(5)24-27(34)30-25(31-33(24)26)22-16-21(13-14-23(22)38-8-3)40(36,37)32-20-12-10-11-19(15-20)28(35)39-9-4/h10-16,18,32H,6-9H2,1-5H3,(H,30,31,34).
What are the key properties of ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate?
ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate has a molecular weight of 567.67 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 135769848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).