4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile

C21H25FN2O2S — CID 15158836

IUPAC4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CCCSc1cccc(F)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-24(11-4-12-27-21-6-3-5-18(22)13-21)15-19(25)16-26-20-9-7-17(14-23)8-10-20/h3,5-10,13,19,25H,2,4,11-12,15-16H2,1H3
InChIKeyYAHPGOCXNSFTAF-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.94
Rot. Bonds11

About 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile

4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 15158836) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID15158836
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESCCN(CCCSc1cccc(F)c1)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H25FN2O2S/c1-2-24(11-4-12-27-21-6-3-5-18(22)13-21)15-19(25)16-26-20-9-7-17(14-23)8-10-20/h3,5-10,13,19,25H,2,4,11-12,15-16H2,1H3
InChIKeyYAHPGOCXNSFTAF-UHFFFAOYSA-N
XLogP3.94
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile (CID 15158836) is 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile is CCN(CCCSc1cccc(F)c1)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is YAHPGOCXNSFTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-2-24(11-4-12-27-21-6-3-5-18(22)13-21)15-19(25)16-26-20-9-7-17(14-23)8-10-20/h3,5-10,13,19,25H,2,4,11-12,15-16H2,1H3.
What are the key properties of 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 388.51 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 15158836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).