3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

C14H21Cl2FN2O3S — CID 119992755

IUPAC3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H20ClFN2O3S.ClH/c15-13-10-11(16)2-3-14(13)22(19,20)18-7-4-12(5-8-18)21-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H
InChIKeyDETWMPQDMIUMHN-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.42
Rot. Bonds6

About 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride

3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (PubChem CID 119992755) has the molecular formula C14H21Cl2FN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
PubChem CID119992755
Molecular FormulaC14H21Cl2FN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.06
IUPAC Name3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
SMILESCl.NCCCOC1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H20ClFN2O3S.ClH/c15-13-10-11(16)2-3-14(13)22(19,20)18-7-4-12(5-8-18)21-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H
InChIKeyDETWMPQDMIUMHN-UHFFFAOYSA-N
XLogP2.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963911
4-(2-chloroethoxy)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 82689238
3-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992772
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971709
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride (CID 119992755) is 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is Cl.NCCCOC1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
The InChIKey is DETWMPQDMIUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O3S.ClH/c15-13-10-11(16)2-3-14(13)22(19,20)18-7-4-12(5-8-18)21-9-1-6-17;/h2-3,10,12H,1,4-9,17H2;1H.
What are the key properties of 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride?
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride has a molecular weight of 387.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride is sourced from PubChem (CID 119992755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).