4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile

C21H25FN2O2S — CID 70388657

IUPAC4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCC(CCSc1cccc(F)c1)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-18(10-11-27-21-5-3-4-17(22)12-21)24-14-19(25)15-26-20-8-6-16(13-23)7-9-20/h3-9,12,18-19,24-25H,2,10-11,14-15H2,1H3
InChIKeyNZTKUFWJBCRWMI-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.99
Rot. Bonds11

About 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile

4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 70388657) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID70388657
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile
SMILESCCC(CCSc1cccc(F)c1)NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-18(10-11-27-21-5-3-4-17(22)12-21)24-14-19(25)15-26-20-8-6-16(13-23)7-9-20/h3-9,12,18-19,24-25H,2,10-11,14-15H2,1H3
InChIKeyNZTKUFWJBCRWMI-UHFFFAOYSA-N
XLogP3.99
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile (CID 70388657) is 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile is CCC(CCSc1cccc(F)c1)NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is NZTKUFWJBCRWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-2-18(10-11-27-21-5-3-4-17(22)12-21)24-14-19(25)15-26-20-8-6-16(13-23)7-9-20/h3-9,12,18-19,24-25H,2,10-11,14-15H2,1H3.
What are the key properties of 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile?
4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 388.51 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 70388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).