3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine

C13H26ClNO2S — CID 79622675

IUPAC3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
SMILESCCC(CC)(CCl)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26ClNO2S/c1-4-13(5-2,11-14)9-12-7-6-8-15(10-12)18(3,16)17/h12H,4-11H2,1-3H3
InChIKeyHRUYTBONNYGNIS-UHFFFAOYSA-N
MW295.88 g/mol
LogP3.09
Rot. Bonds6

About 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine

3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine (PubChem CID 79622675) has the molecular formula C13H26ClNO2S and a molecular weight of 295.88 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
PubChem CID79622675
Molecular FormulaC13H26ClNO2S
Molecular Weight295.88 g/mol
Exact Mass295.14
IUPAC Name3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
SMILESCCC(CC)(CCl)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26ClNO2S/c1-4-13(5-2,11-14)9-12-7-6-8-15(10-12)18(3,16)17/h12H,4-11H2,1-3H3
InChIKeyHRUYTBONNYGNIS-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
2-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
CID 79621958
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
2-fluoro-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propan-1-amine
CID 112565048
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
ethyl 2-(aminomethyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butanoate
CID 106487613
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
3-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]pentan-3-amine
CID 79613127

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine (CID 79622675) is 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine is CCC(CC)(CCl)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine?
The InChIKey is HRUYTBONNYGNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO2S/c1-4-13(5-2,11-14)9-12-7-6-8-15(10-12)18(3,16)17/h12H,4-11H2,1-3H3.
What are the key properties of 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine?
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine has a molecular weight of 295.88 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 79622675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).