2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine

C9H18BrNO4S2 — CID 82843290

IUPAC2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCCC1CCBr
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-7-3-2-4-9(11)5-6-10/h9H,2-8H2,1H3
InChIKeySMEKMIDDCZNMNO-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.96
Rot. Bonds5

About 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine

2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine (PubChem CID 82843290) has the molecular formula C9H18BrNO4S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine
PubChem CID82843290
Molecular FormulaC9H18BrNO4S2
Molecular Weight348.28 g/mol
Exact Mass346.99
IUPAC Name2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCS(=O)(=O)CS(=O)(=O)N1CCCCC1CCBr
InChIInChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-7-3-2-4-9(11)5-6-10/h9H,2-8H2,1H3
InChIKeySMEKMIDDCZNMNO-UHFFFAOYSA-N
XLogP0.96
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine 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-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
1-(bromomethylsulfonyl)-2-propylpiperidine
CID 83085891
1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
2-(2-bromoethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80670503
2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195
2-[1-(cyclopropylmethylsulfonyl)piperidin-2-yl]ethanol
CID 64988050
2-(bromomethyl)-1-(2-methylpropylsulfonyl)piperidine
CID 80675919
2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
CID 116639693
1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
CID 106613057
2-(1-methylsulfonylpiperidin-2-yl)ethanol
CID 60956631
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 80671277

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine (CID 82843290) is 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine is CS(=O)(=O)CS(=O)(=O)N1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine?
The InChIKey is SMEKMIDDCZNMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4S2/c1-16(12,13)8-17(14,15)11-7-3-2-4-9(11)5-6-10/h9H,2-8H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine?
2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine has a molecular weight of 348.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(methylsulfonylmethylsulfonyl)piperidine is sourced from PubChem (CID 82843290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).