3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

C13H17ClFNO2S — CID 63397617

IUPAC3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-10-4-5-12(15)7-13(10)19(17,18)16-6-2-3-11(8-14)9-16/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyXXTCHHAPHMOFDT-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.77
Rot. Bonds3

About 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (PubChem CID 63397617) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
PubChem CID63397617
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C13H17ClFNO2S/c1-10-4-5-12(15)7-13(10)19(17,18)16-6-2-3-11(8-14)9-16/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyXXTCHHAPHMOFDT-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132458
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
1-(5-fluoro-2-methylphenyl)sulfonyl-3-isocyanatopiperidine
CID 43344378
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
2-(chloromethyl)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211515
2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-morpholin-4-ylacetamide
CID 69189183
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
3-(2-chloroethyl)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine
CID 105400625
3-(chloromethyl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 55188405
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The IUPAC name of 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (CID 63397617) is 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is Cc1ccc(F)cc1S(=O)(=O)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The InChIKey is XXTCHHAPHMOFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-10-4-5-12(15)7-13(10)19(17,18)16-6-2-3-11(8-14)9-16/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine has a molecular weight of 305.80 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 63397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).