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

C30H37N5O4S — CID 135769538

IUPAC3-(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
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C30H37N5O4S/c1-5-39-26-17-16-24(40(37,38)34-23-14-12-21(13-15-23)19(2)3)18-25(26)28-32-30(36)27-20(4)31-29(35(27)33-28)22-10-8-6-7-9-11-22/h12-19,22,34H,5-11H2,1-4H3,(H,32,33,36)
InChIKeyFHOLTJQZTBKJKU-UHFFFAOYSA-N
MW563.72 g/mol
LogP6.15
Rot. Bonds8

About 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

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 (PubChem CID 135769538) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)benzenesulfonamide
PubChem CID135769538
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name3-(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
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C30H37N5O4S/c1-5-39-26-17-16-24(40(37,38)34-23-14-12-21(13-15-23)19(2)3)18-25(26)28-32-30(36)27-20(4)31-29(35(27)33-28)22-10-8-6-7-9-11-22/h12-19,22,34H,5-11H2,1-4H3,(H,32,33,36)
InChIKeyFHOLTJQZTBKJKU-UHFFFAOYSA-N
XLogP6.15
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2,5-dichlorophenyl)-4-ethoxybenzenesulfonamide
CID 135769552
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-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-(2-methoxyphenyl)benzenesulfonamide;methane
CID 159178548
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
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-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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)benzenesulfonamide (CID 135769538) is 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.
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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)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-(4-propan-2-ylphenyl)benzenesulfonamide?
The InChIKey is FHOLTJQZTBKJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-5-39-26-17-16-24(40(37,38)34-23-14-12-21(13-15-23)19(2)3)18-25(26)28-32-30(36)27-20(4)31-29(35(27)33-28)22-10-8-6-7-9-11-22/h12-19,22,34H,5-11H2,1-4H3,(H,32,33,36).
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-(4-propan-2-ylphenyl)benzenesulfonamide?
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 has a molecular weight of 563.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-propan-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 135769538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).