3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile

C18H17FN2O3S — CID 67768375

IUPAC3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(F)CCc1cc(O)ccc1C=C(C#N)S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H17FN2O3S/c1-13(19)5-6-14-10-16(22)8-7-15(14)11-17(12-20)25(23,24)18-4-2-3-9-21-18/h2-4,7-11,13,22H,5-6H2,1H3
InChIKeyFSCFHDFGUCFQLB-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.42
Rot. Bonds6

About 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile

3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 67768375) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID67768375
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(F)CCc1cc(O)ccc1C=C(C#N)S(=O)(=O)c1ccccn1
InChIInChI=1S/C18H17FN2O3S/c1-13(19)5-6-14-10-16(22)8-7-15(14)11-17(12-20)25(23,24)18-4-2-3-9-21-18/h2-4,7-11,13,22H,5-6H2,1H3
InChIKeyFSCFHDFGUCFQLB-UHFFFAOYSA-N
XLogP3.42
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 67768375) is 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile is CC(F)CCc1cc(O)ccc1C=C(C#N)S(=O)(=O)c1ccccn1.
What is the InChIKey of 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is FSCFHDFGUCFQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-13(19)5-6-14-10-16(22)8-7-15(14)11-17(12-20)25(23,24)18-4-2-3-9-21-18/h2-4,7-11,13,22H,5-6H2,1H3.
What are the key properties of 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 360.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorobutyl)-4-hydroxyphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 67768375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).