1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine

C14H19Cl2NO2S — CID 107091042

IUPAC1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
SMILESCCC1CCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)CC1
InChIInChI=1S/C14H19Cl2NO2S/c1-2-11-5-7-17(8-6-11)20(18,19)13-4-3-12(10-15)14(16)9-13/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyXNNLBCSXEZWGBO-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.89
Rot. Bonds4

About 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine

1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine (PubChem CID 107091042) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine.

Molecular Properties

Compound Name1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
PubChem CID107091042
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
SMILESCCC1CCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)CC1
InChIInChI=1S/C14H19Cl2NO2S/c1-2-11-5-7-17(8-6-11)20(18,19)13-4-3-12(10-15)14(16)9-13/h3-4,9,11H,2,5-8,10H2,1H3
InChIKeyXNNLBCSXEZWGBO-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919435
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-ethylpiperidine
CID 61060166
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 107091117
5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107090927
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
2-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562776
N-[[2-chloro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]cyclopropanamine
CID 107091372
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine?
The IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine (CID 107091042) is 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine.
What is the SMILES notation for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine?
The canonical SMILES for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine is CCC1CCN(S(=O)(=O)c2ccc(CCl)c(Cl)c2)CC1.
What is the InChIKey of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine?
The InChIKey is XNNLBCSXEZWGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-2-11-5-7-17(8-6-11)20(18,19)13-4-3-12(10-15)14(16)9-13/h3-4,9,11H,2,5-8,10H2,1H3.
What are the key properties of 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine?
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine has a molecular weight of 336.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine is sourced from PubChem (CID 107091042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).