4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

C12H15BrFNO2S — CID 80672227

IUPAC4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C12H15BrFNO2S/c1-9-2-3-11(14)8-12(9)18(16,17)15-6-4-10(13)5-7-15/h2-3,8,10H,4-7H2,1H3
InChIKeyJPUUXZUDOMBRQY-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.68
Rot. Bonds2

About 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine

4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (PubChem CID 80672227) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
PubChem CID80672227
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C12H15BrFNO2S/c1-9-2-3-11(14)8-12(9)18(16,17)15-6-4-10(13)5-7-15/h2-3,8,10H,4-7H2,1H3
InChIKeyJPUUXZUDOMBRQY-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.68
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)sulfonyl-4-methylpiperidine
CID 145499915
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
4-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]morpholine
CID 46390373
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 131919037
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(oxolan-3-yl)piperazine
CID 71907976
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132458

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine (CID 80672227) is 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is Cc1ccc(F)cc1S(=O)(=O)N1CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
The InChIKey is JPUUXZUDOMBRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-9-2-3-11(14)8-12(9)18(16,17)15-6-4-10(13)5-7-15/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine?
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine has a molecular weight of 336.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).