4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine

C13H17Cl2NO2S — CID 106839553

IUPAC4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
SMILESCC(Cl)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17Cl2NO2S/c1-10(14)11-5-7-16(8-6-11)19(17,18)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8H2,1H3
InChIKeyHISAHKCSJKJHLK-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.37
Rot. Bonds3

About 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine

4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine (PubChem CID 106839553) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
PubChem CID106839553
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
SMILESCC(Cl)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17Cl2NO2S/c1-10(14)11-5-7-16(8-6-11)19(17,18)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8H2,1H3
InChIKeyHISAHKCSJKJHLK-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.37
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

1-(3-chlorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959058
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364
(3S)-1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993468
1-(3-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971605
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
1-(3-chlorophenyl)sulfonyl-2-propan-2-ylpyrrolidine
CID 110728313

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine?
The IUPAC name of 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine (CID 106839553) is 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine is CC(Cl)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine?
The InChIKey is HISAHKCSJKJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-10(14)11-5-7-16(8-6-11)19(17,18)13-4-2-3-12(15)9-13/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine?
4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine has a molecular weight of 322.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine is sourced from PubChem (CID 106839553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).