4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine

C12H22BrNO2S — CID 114683695

IUPAC4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)C2CCCCC2)CCC1Br
InChIInChI=1S/C12H22BrNO2S/c1-10-9-14(8-7-12(10)13)17(15,16)11-5-3-2-4-6-11/h10-12H,2-9H2,1H3
InChIKeyGKRUJMWFGXYCQW-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.75
Rot. Bonds2

About 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine

4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine (PubChem CID 114683695) has the molecular formula C12H22BrNO2S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
PubChem CID114683695
Molecular FormulaC12H22BrNO2S
Molecular Weight324.28 g/mol
Exact Mass323.06
IUPAC Name4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
SMILESCC1CN(S(=O)(=O)C2CCCCC2)CCC1Br
InChIInChI=1S/C12H22BrNO2S/c1-10-9-14(8-7-12(10)13)17(15,16)11-5-3-2-4-6-11/h10-12H,2-9H2,1H3
InChIKeyGKRUJMWFGXYCQW-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine?
The IUPAC name of 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine (CID 114683695) is 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine is CC1CN(S(=O)(=O)C2CCCCC2)CCC1Br.
What is the InChIKey of 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine?
The InChIKey is GKRUJMWFGXYCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2S/c1-10-9-14(8-7-12(10)13)17(15,16)11-5-3-2-4-6-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine?
4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine has a molecular weight of 324.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine is sourced from PubChem (CID 114683695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).