1-(bromomethylsulfonyl)-3-propoxypiperidine

C9H18BrNO3S — CID 83086360

IUPAC1-(bromomethylsulfonyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C9H18BrNO3S/c1-2-6-14-9-4-3-5-11(7-9)15(12,13)8-10/h9H,2-8H2,1H3
InChIKeyJXEOABRJSZOMPI-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.56
Rot. Bonds5

About 1-(bromomethylsulfonyl)-3-propoxypiperidine

1-(bromomethylsulfonyl)-3-propoxypiperidine (PubChem CID 83086360) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3-propoxypiperidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3-propoxypiperidine
PubChem CID83086360
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC Name1-(bromomethylsulfonyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(S(=O)(=O)CBr)C1
InChIInChI=1S/C9H18BrNO3S/c1-2-6-14-9-4-3-5-11(7-9)15(12,13)8-10/h9H,2-8H2,1H3
InChIKeyJXEOABRJSZOMPI-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3-propoxypiperidin-1-yl)sulfonylethanamine
CID 54989669
(3R)-3-butoxy-1-methylsulfonylpiperidine
CID 134553424
1-(bromomethylsulfonyl)-3-ethylpiperidine
CID 83093383
1-(2-bromo-4-methylphenyl)sulfonyl-3-propoxypiperidine
CID 61169572
5-(3-propoxypiperidin-1-yl)sulfonylpyrimidin-2-amine
CID 62151741
1-ethyl-4-(3-propoxypiperidin-1-yl)sulfonylpyrazol-3-amine
CID 61170930
4-fluoro-2-(3-propoxypiperidin-1-yl)sulfonylaniline
CID 61170931
1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
CID 65000316
(3S)-1-[4-(2-bromoethoxy)phenyl]sulfonyl-3-ethoxypiperidine
CID 97339764
(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
CID 98168050
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695
3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
CID 117071009

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-3-propoxypiperidine?
The IUPAC name of 1-(bromomethylsulfonyl)-3-propoxypiperidine (CID 83086360) is 1-(bromomethylsulfonyl)-3-propoxypiperidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3-propoxypiperidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-3-propoxypiperidine is CCCOC1CCCN(S(=O)(=O)CBr)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3-propoxypiperidine?
The InChIKey is JXEOABRJSZOMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-2-6-14-9-4-3-5-11(7-9)15(12,13)8-10/h9H,2-8H2,1H3.
What are the key properties of 1-(bromomethylsulfonyl)-3-propoxypiperidine?
1-(bromomethylsulfonyl)-3-propoxypiperidine has a molecular weight of 300.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3-propoxypiperidine is sourced from PubChem (CID 83086360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).