1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine

C13H25BrN2O2S — CID 65006785

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C13H25BrN2O2S/c1-19(17,18)16-9-7-15(8-10-16)12-13(11-14)5-3-2-4-6-13/h2-12H2,1H3
InChIKeyNLRQOBWNSHHJSY-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.91
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine

1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine (PubChem CID 65006785) has the molecular formula C13H25BrN2O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine
PubChem CID65006785
Molecular FormulaC13H25BrN2O2S
Molecular Weight353.33 g/mol
Exact Mass352.08
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(CC2(CBr)CCCCC2)CC1
InChIInChI=1S/C13H25BrN2O2S/c1-19(17,18)16-9-7-15(8-10-16)12-13(11-14)5-3-2-4-6-13/h2-12H2,1H3
InChIKeyNLRQOBWNSHHJSY-UHFFFAOYSA-N
XLogP1.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine (CID 65006785) is 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(CC2(CBr)CCCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is NLRQOBWNSHHJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2S/c1-19(17,18)16-9-7-15(8-10-16)12-13(11-14)5-3-2-4-6-13/h2-12H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine?
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 353.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 65006785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).