4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine

C10H20BrNO2S — CID 80672434

IUPAC4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C10H20BrNO2S/c1-10(2,3)8-15(13,14)12-6-4-9(11)5-7-12/h9H,4-8H2,1-3H3
InChIKeyJLULMWBHEOBZPY-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.22
Rot. Bonds2

About 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine

4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine (PubChem CID 80672434) has the molecular formula C10H20BrNO2S and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
PubChem CID80672434
Molecular FormulaC10H20BrNO2S
Molecular Weight298.25 g/mol
Exact Mass297.04
IUPAC Name4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
SMILESCC(C)(C)CS(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C10H20BrNO2S/c1-10(2,3)8-15(13,14)12-6-4-9(11)5-7-12/h9H,4-8H2,1-3H3
InChIKeyJLULMWBHEOBZPY-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2,2-dimethylpropylsulfonyl)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-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
1-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]ethanol
CID 106837151
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
CID 79608808
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
1-(2,2-dimethylpropylsulfonyl)-4-ethylpiperazine
CID 126759837
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine
CID 130769955
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948
1-(2,2-dimethylpropylsulfonyl)-N,4-dimethylpiperidin-4-amine
CID 115304752
1-(bromomethylsulfonyl)-4-tert-butylazepane
CID 83086079

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine (CID 80672434) is 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine is CC(C)(C)CS(=O)(=O)N1CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine?
The InChIKey is JLULMWBHEOBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2S/c1-10(2,3)8-15(13,14)12-6-4-9(11)5-7-12/h9H,4-8H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine?
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine has a molecular weight of 298.25 g/mol, XLogP of 2.22, 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)piperidine is sourced from PubChem (CID 80672434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).