4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride

C14H20Cl3NO2S — CID 71727762

IUPAC4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride
SMILESCS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C14H19Cl2NO2S.ClH/c1-20(18,19)9-12(10-4-6-17-7-5-10)11-2-3-13(15)14(16)8-11;/h2-3,8,10,12,17H,4-7,9H2,1H3;1H
InChIKeyRPURJJSUIZKBOK-UHFFFAOYSA-N
MW372.75 g/mol
LogP3.54
Rot. Bonds4

About 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride

4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride (PubChem CID 71727762) has the molecular formula C14H20Cl3NO2S and a molecular weight of 372.75 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride
PubChem CID71727762
Molecular FormulaC14H20Cl3NO2S
Molecular Weight372.75 g/mol
Exact Mass371.03
IUPAC Name4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride
SMILESCS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C14H19Cl2NO2S.ClH/c1-20(18,19)9-12(10-4-6-17-7-5-10)11-2-3-13(15)14(16)8-11;/h2-3,8,10,12,17H,4-7,9H2,1H3;1H
InChIKeyRPURJJSUIZKBOK-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
CID 45380181
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane
CID 45380182
4-[1-(3,4-Dichlorophenyl)-2-methylsulfanylethyl]piperidine;hydrochloride
CID 71727758
4-[1-(3,4-Dichlorophenyl)-2-ethylsulfanylethyl]piperidine;hydrochloride
CID 71727760
(2R)-2-(3,4-dichlorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266367
4-[1-(3,4-Dichlorophenyl)ethyl]piperidine;hydrochloride
CID 71727648
1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethylsulfonylbutyl)-3-methylbutan-1-amine
CID 89928690
4-(3,4-Dichlorophenyl)-3-methylpiperidine
CID 79320698
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 103040977
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 103040978
2-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 103043484
3-(5-chloro-2-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 103049620

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride (CID 71727762) is 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride is CS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride?
The InChIKey is RPURJJSUIZKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S.ClH/c1-20(18,19)9-12(10-4-6-17-7-5-10)11-2-3-13(15)14(16)8-11;/h2-3,8,10,12,17H,4-7,9H2,1H3;1H.
What are the key properties of 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride?
4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride has a molecular weight of 372.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)-2-methylsulfonylethyl]piperidine;hydrochloride is sourced from PubChem (CID 71727762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).