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

C28H32FN5O5S — CID 135769527

IUPAC3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(F)c2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H32FN5O5S/c1-4-39-23-14-12-20(40(36,37)33-19-11-13-24(38-3)22(29)15-19)16-21(23)26-31-28(35)25-17(2)30-27(34(25)32-26)18-9-7-5-6-8-10-18/h11-16,18,33H,4-10H2,1-3H3,(H,31,32,35)
InChIKeyPTKPBDWPOPJMMJ-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.18
Rot. Bonds8

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

3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide (PubChem CID 135769527) has the molecular formula C28H32FN5O5S and a molecular weight of 569.66 g/mol. Its IUPAC name is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
PubChem CID135769527
Molecular FormulaC28H32FN5O5S
Molecular Weight569.66 g/mol
Exact Mass569.21
IUPAC Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(F)c2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H32FN5O5S/c1-4-39-23-14-12-20(40(36,37)33-19-11-13-24(38-3)22(29)15-19)16-21(23)26-31-28(35)25-17(2)30-27(34(25)32-26)18-9-7-5-6-8-10-18/h11-16,18,33H,4-10H2,1-3H3,(H,31,32,35)
InChIKeyPTKPBDWPOPJMMJ-UHFFFAOYSA-N
XLogP5.18
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide
CID 135769580
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane
CID 158269238
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 135769538
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(2-methoxyphenyl)benzenesulfonamide;methane
CID 159178548
ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate
CID 135769856
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
CID 135769552
N-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]propane-2-sulfonamide
CID 135698350
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 135769564
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxypentan-2-yl)benzenesulfonamide
CID 135769563
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 135769571
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135769586
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850

Frequently Asked Questions

What is the IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide (CID 135769527) is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(F)c2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide?
The InChIKey is PTKPBDWPOPJMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O5S/c1-4-39-23-14-12-20(40(36,37)33-19-11-13-24(38-3)22(29)15-19)16-21(23)26-31-28(35)25-17(2)30-27(34(25)32-26)18-9-7-5-6-8-10-18/h11-16,18,33H,4-10H2,1-3H3,(H,31,32,35).
What are the key properties of 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide?
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide has a molecular weight of 569.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 135769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).