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

C12H15ClFNO2S — CID 63397711

IUPAC3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-8-10-3-2-6-15(9-10)18(16,17)12-5-1-4-11(14)7-12/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyFXUWRCVIWOSCBV-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.47
Rot. Bonds3

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

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine (PubChem CID 63397711) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
PubChem CID63397711
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCCC(CCl)C1
InChIInChI=1S/C12H15ClFNO2S/c13-8-10-3-2-6-15(9-10)18(16,17)12-5-1-4-11(14)7-12/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyFXUWRCVIWOSCBV-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

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 63400843
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-(3-fluorophenyl)sulfonylpiperidine-3-sulfonamide
CID 61132900
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 63397341
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine (CID 63397711) is 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1cccc(F)c1)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine?
The InChIKey is FXUWRCVIWOSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-8-10-3-2-6-15(9-10)18(16,17)12-5-1-4-11(14)7-12/h1,4-5,7,10H,2-3,6,8-9H2.
What are the key properties of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine?
3-(chloromethyl)-1-(3-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-(3-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 63397711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).