3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine

C12H15ClFNO2S — CID 55188405

IUPAC3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1F)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-8-10-4-3-7-15(9-10)18(16,17)12-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2
InChIKeyHTUHOMYVXLLFHY-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.47
Rot. Bonds3

About 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine

3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine (PubChem CID 55188405) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
PubChem CID55188405
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccccc1F)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-8-10-4-3-7-15(9-10)18(16,17)12-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2
InChIKeyHTUHOMYVXLLFHY-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
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

1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
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1-(benzenesulfonyl)-3-(chloromethyl)piperidine
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3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
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3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
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1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
(3S)-3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-fluorophenyl)sulfonylpiperidine
CID 97201152
3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-fluorophenyl)sulfonylpiperidine
CID 72900633

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine (CID 55188405) is 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccccc1F)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine?
The InChIKey is HTUHOMYVXLLFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-8-10-4-3-7-15(9-10)18(16,17)12-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine?
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine has a molecular weight of 291.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 55188405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).