2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine

C18H19BrFNO2S — CID 68846672

IUPAC2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccc(CBr)c1
InChIInChI=1S/C18H19BrFNO2S/c19-13-14-4-3-5-15(12-14)18-6-1-2-11-21(18)24(22,23)17-9-7-16(20)8-10-17/h3-5,7-10,12,18H,1-2,6,11,13H2
InChIKeyWFEWZBGXHVCXPR-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.64
Rot. Bonds4

About 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine

2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine (PubChem CID 68846672) has the molecular formula C18H19BrFNO2S and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
PubChem CID68846672
Molecular FormulaC18H19BrFNO2S
Molecular Weight412.32 g/mol
Exact Mass411.03
IUPAC Name2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccc(CBr)c1
InChIInChI=1S/C18H19BrFNO2S/c19-13-14-4-3-5-15(12-14)18-6-1-2-11-21(18)24(22,23)17-9-7-16(20)8-10-17/h3-5,7-10,12,18H,1-2,6,11,13H2
InChIKeyWFEWZBGXHVCXPR-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.64
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-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 53096212
2-benzyl-6-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 110254506
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123
2-[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1H-pyrrole
CID 47176211
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2H-tetrazol-5-yl)piperidine
CID 57164014

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The IUPAC name of 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine (CID 68846672) is 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(F)cc1)N1CCCCC1c1cccc(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine?
The InChIKey is WFEWZBGXHVCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO2S/c19-13-14-4-3-5-15(12-14)18-6-1-2-11-21(18)24(22,23)17-9-7-16(20)8-10-17/h3-5,7-10,12,18H,1-2,6,11,13H2.
What are the key properties of 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine?
2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine has a molecular weight of 412.32 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 68846672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).