4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine

C11H22BrNO2S — CID 114683775

IUPAC4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)CC(C)(C)C)CCC1Br
InChIInChI=1S/C11H22BrNO2S/c1-9-7-13(6-5-10(9)12)16(14,15)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKIQYNYWCZNRZQY-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.47
Rot. Bonds2

About 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine

4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine (PubChem CID 114683775) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
PubChem CID114683775
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC Name4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)CC(C)(C)C)CCC1Br
InChIInChI=1S/C11H22BrNO2S/c1-9-7-13(6-5-10(9)12)16(14,15)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKIQYNYWCZNRZQY-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.47
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

3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine
CID 130769955
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 114683761
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948
4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
CID 114683726
4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
CID 114683697
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
CID 114683695
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
(3S,4S)-1-(2,2-dimethylpropylsulfonyl)-3-imidazol-1-yl-4-methylpiperidine
CID 124887881

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine (CID 114683775) is 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine is CC1CN(S(=O)(=O)CC(C)(C)C)CCC1Br.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine?
The InChIKey is KIQYNYWCZNRZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-9-7-13(6-5-10(9)12)16(14,15)8-11(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine?
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine has a molecular weight of 312.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine is sourced from PubChem (CID 114683775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).