3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C15H22ClF3N2O3S2 — CID 119992881

IUPAC3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H21F3N2O3S2.ClH/c16-15(17,18)24-13-2-4-14(5-3-13)25(21,22)20-9-6-12(7-10-20)23-11-1-8-19;/h2-5,12H,1,6-11,19H2;1H
InChIKeyPIGSBKFYFHEQKZ-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.24
Rot. Bonds7

About 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992881) has the molecular formula C15H22ClF3N2O3S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992881
Molecular FormulaC15H22ClF3N2O3S2
Molecular Weight434.93 g/mol
Exact Mass434.07
IUPAC Name3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H21F3N2O3S2.ClH/c16-15(17,18)24-13-2-4-14(5-3-13)25(21,22)20-9-6-12(7-10-20)23-11-1-8-19;/h2-5,12H,1,6-11,19H2;1H
InChIKeyPIGSBKFYFHEQKZ-UHFFFAOYSA-N
XLogP3.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.24
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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Related Compounds

3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-N,N-diethylbenzamide;hydrochloride
CID 119992821
N-(cyclopropylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-amine
CID 119987914
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
1-[5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119992799
3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992578
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992881) is 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is PIGSBKFYFHEQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3S2.ClH/c16-15(17,18)24-13-2-4-14(5-3-13)25(21,22)20-9-6-12(7-10-20)23-11-1-8-19;/h2-5,12H,1,6-11,19H2;1H.
What are the key properties of 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 434.93 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).