3-(4-bromohexyl)-1-methylsulfonylpiperidine

C12H24BrNO2S — CID 79622835

IUPAC3-(4-bromohexyl)-1-methylsulfonylpiperidine
SMILESCCC(Br)CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H24BrNO2S/c1-3-12(13)8-4-6-11-7-5-9-14(10-11)17(2,15)16/h11-12H,3-10H2,1-2H3
InChIKeyGXXNURSKDOHKHG-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.00
Rot. Bonds6

About 3-(4-bromohexyl)-1-methylsulfonylpiperidine

3-(4-bromohexyl)-1-methylsulfonylpiperidine (PubChem CID 79622835) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-(4-bromohexyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-(4-bromohexyl)-1-methylsulfonylpiperidine
PubChem CID79622835
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC Name3-(4-bromohexyl)-1-methylsulfonylpiperidine
SMILESCCC(Br)CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H24BrNO2S/c1-3-12(13)8-4-6-11-7-5-9-14(10-11)17(2,15)16/h11-12H,3-10H2,1-2H3
InChIKeyGXXNURSKDOHKHG-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromohexyl)-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

N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
CID 79622826
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
CID 79622466
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]cyclopropanamine
CID 79612688
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
1-methoxy-N-methyl-4-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79609763
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
2-methyl-N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]propan-2-amine
CID 79612453
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromohexyl)-1-methylsulfonylpiperidine?
The IUPAC name of 3-(4-bromohexyl)-1-methylsulfonylpiperidine (CID 79622835) is 3-(4-bromohexyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-(4-bromohexyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 3-(4-bromohexyl)-1-methylsulfonylpiperidine is CCC(Br)CCCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-(4-bromohexyl)-1-methylsulfonylpiperidine?
The InChIKey is GXXNURSKDOHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-3-12(13)8-4-6-11-7-5-9-14(10-11)17(2,15)16/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-(4-bromohexyl)-1-methylsulfonylpiperidine?
3-(4-bromohexyl)-1-methylsulfonylpiperidine has a molecular weight of 326.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromohexyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 79622835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).