2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine

C13H17ClFNO2S — CID 55186124

IUPAC2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-10-8-11(15)5-6-13(10)19(17,18)16-7-3-2-4-12(16)9-14/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyLVVZITRORLEZIN-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.92
Rot. Bonds3

About 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine

2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine (PubChem CID 55186124) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
PubChem CID55186124
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCl
InChIInChI=1S/C13H17ClFNO2S/c1-10-8-11(15)5-6-13(10)19(17,18)16-7-3-2-4-12(16)9-14/h5-6,8,12H,2-4,7,9H2,1H3
InChIKeyLVVZITRORLEZIN-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.92
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 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine?
The IUPAC name of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine (CID 55186124) is 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine is Cc1cc(F)ccc1S(=O)(=O)N1CCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine?
The InChIKey is LVVZITRORLEZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-10-8-11(15)5-6-13(10)19(17,18)16-7-3-2-4-12(16)9-14/h5-6,8,12H,2-4,7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine?
2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine has a molecular weight of 305.80 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 55186124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).