4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine

C8H16BrNO4S2 — CID 114683761

IUPAC4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCC1CN(S(=O)(=O)CS(C)(=O)=O)CCC1Br
InChIInChI=1S/C8H16BrNO4S2/c1-7-5-10(4-3-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyUTVMDDUFRRCVLV-UHFFFAOYSA-N
MW334.26 g/mol
LogP0.42
Rot. Bonds3

About 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine

4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine (PubChem CID 114683761) has the molecular formula C8H16BrNO4S2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
PubChem CID114683761
Molecular FormulaC8H16BrNO4S2
Molecular Weight334.26 g/mol
Exact Mass332.97
IUPAC Name4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
SMILESCC1CN(S(=O)(=O)CS(C)(=O)=O)CCC1Br
InChIInChI=1S/C8H16BrNO4S2/c1-7-5-10(4-3-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyUTVMDDUFRRCVLV-UHFFFAOYSA-N
XLogP0.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-3-methyl-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-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 102962709
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
CID 114683697
1-(methylsulfonylmethylsulfonyl)pyrrolidin-3-ol
CID 82843149
4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
CID 114683726
4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
CID 114683695
1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
CID 82842599
5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562237
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde
CID 82842702
1-[1-(methylsulfonylmethylsulfonyl)piperidin-4-yl]ethanone
CID 82842240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The IUPAC name of 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine (CID 114683761) is 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine is CC1CN(S(=O)(=O)CS(C)(=O)=O)CCC1Br.
What is the InChIKey of 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
The InChIKey is UTVMDDUFRRCVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO4S2/c1-7-5-10(4-3-8(7)9)16(13,14)6-15(2,11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine?
4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine has a molecular weight of 334.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine is sourced from PubChem (CID 114683761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).