1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine

C9H18BrNO2S — CID 114594667

IUPAC1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(S(=O)(=O)CBr)C1
InChIInChI=1S/C9H18BrNO2S/c1-7-4-8(2)9(3)11(5-7)14(12,13)6-10/h7-9H,4-6H2,1-3H3
InChIKeyCEIHPPRFGUIQJA-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.04
Rot. Bonds2

About 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine

1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine (PubChem CID 114594667) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine
PubChem CID114594667
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(S(=O)(=O)CBr)C1
InChIInChI=1S/C9H18BrNO2S/c1-7-4-8(2)9(3)11(5-7)14(12,13)6-10/h7-9H,4-6H2,1-3H3
InChIKeyCEIHPPRFGUIQJA-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.04
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

N-[2-(2,3,5-trimethylpiperidin-1-yl)sulfonylethyl]propan-1-amine
CID 114597684
2,3,5-trimethyl-1-propan-2-ylsulfonylpiperidine
CID 114597504
2,3,5-trimethyl-1-(2-piperidin-4-ylethylsulfonyl)piperidine
CID 114593427
1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile
CID 114593299
[5-methyl-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylfuran-2-yl]methanamine
CID 114597738
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701
1-(bromomethylsulfonyl)-5-methylpiperidin-3-ol
CID 130802766
1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107327541
1-(4-bromo-2-chlorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594707
2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591958

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine?
The IUPAC name of 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine (CID 114594667) is 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine is CC1CC(C)C(C)N(S(=O)(=O)CBr)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine?
The InChIKey is CEIHPPRFGUIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-7-4-8(2)9(3)11(5-7)14(12,13)6-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine?
1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine has a molecular weight of 284.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine is sourced from PubChem (CID 114594667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).