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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

C28H30F3N5O5S — CID 135769572

IUPAC3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O5S/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38)
InChIKeyUUYIOXGBRXVJGI-UHFFFAOYSA-N
MW605.64 g/mol
LogP4.48
Rot. Bonds9

About 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 135769572) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
PubChem CID135769572
Molecular FormulaC28H30F3N5O5S
Molecular Weight605.64 g/mol
Exact Mass605.19
IUPAC Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O5S/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38)
InChIKeyUUYIOXGBRXVJGI-UHFFFAOYSA-N
XLogP4.48
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (CID 135769572) is 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is UUYIOXGBRXVJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38).
What are the key properties of 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 605.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 135769572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).