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

C28H32F3N5O5S — CID 135769675

IUPAC4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H32F3N5O5S/c1-5-17(6-2)26-33-16(4)24-27(38)34-25(35-36(24)26)21-14-20(11-12-23(21)41-7-3)42(39,40)32-15-22(37)18-9-8-10-19(13-18)28(29,30)31/h8-14,17,22,32,37H,5-7,15H2,1-4H3,(H,34,35,38)
InChIKeyVNZVLFBWTNTYIZ-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.73
Rot. Bonds11

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

4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769675) has the molecular formula C28H32F3N5O5S and a molecular weight of 607.66 g/mol. Its IUPAC name is 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID135769675
Molecular FormulaC28H32F3N5O5S
Molecular Weight607.66 g/mol
Exact Mass607.21
IUPAC Name4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H32F3N5O5S/c1-5-17(6-2)26-33-16(4)24-27(38)34-25(35-36(24)26)21-14-20(11-12-23(21)41-7-3)42(39,40)32-15-22(37)18-9-8-10-19(13-18)28(29,30)31/h8-14,17,22,32,37H,5-7,15H2,1-4H3,(H,34,35,38)
InChIKeyVNZVLFBWTNTYIZ-UHFFFAOYSA-N
XLogP4.73
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769675) is 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is VNZVLFBWTNTYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O5S/c1-5-17(6-2)26-33-16(4)24-27(38)34-25(35-36(24)26)21-14-20(11-12-23(21)41-7-3)42(39,40)32-15-22(37)18-9-8-10-19(13-18)28(29,30)31/h8-14,17,22,32,37H,5-7,15H2,1-4H3,(H,34,35,38).
What are the key properties of 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 607.66 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).