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

C28H30F3N5O4S — CID 135769541

IUPAC3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O4S/c1-3-40-23-15-14-21(41(38,39)35-20-12-10-19(11-13-20)28(29,30)31)16-22(23)25-33-27(37)24-17(2)32-26(36(24)34-25)18-8-6-4-5-7-9-18/h10-16,18,35H,3-9H2,1-2H3,(H,33,34,37)
InChIKeyRUGIESQMFSAELA-UHFFFAOYSA-N
MW589.64 g/mol
LogP6.05
Rot. Bonds7

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

3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 135769541) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID135769541
Molecular FormulaC28H30F3N5O4S
Molecular Weight589.64 g/mol
Exact Mass589.20
IUPAC Name3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1nn2c(C3CCCCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O4S/c1-3-40-23-15-14-21(41(38,39)35-20-12-10-19(11-13-20)28(29,30)31)16-22(23)25-33-27(37)24-17(2)32-26(36(24)34-25)18-8-6-4-5-7-9-18/h10-16,18,35H,3-9H2,1-2H3,(H,33,34,37)
InChIKeyRUGIESQMFSAELA-UHFFFAOYSA-N
XLogP6.05
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]benzenesulfonamide (CID 135769541) is 3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)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-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is RUGIESQMFSAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-3-40-23-15-14-21(41(38,39)35-20-12-10-19(11-13-20)28(29,30)31)16-22(23)25-33-27(37)24-17(2)32-26(36(24)34-25)18-8-6-4-5-7-9-18/h10-16,18,35H,3-9H2,1-2H3,(H,33,34,37).
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-(trifluoromethyl)phenyl]benzenesulfonamide?
3-(7-cycloheptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 589.64 g/mol, XLogP of 6.05, 7 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-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 135769541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).