1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine

C17H26FNO2S — CID 18342646

IUPAC1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine
SMILESCC(C)(C)N1CCC(CCS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FNO2S/c1-17(2,3)19-11-8-14(9-12-19)10-13-22(20,21)16-6-4-15(18)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyMQXHGIGZGWMGQA-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.50
Rot. Bonds4

About 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine

1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine (PubChem CID 18342646) has the molecular formula C17H26FNO2S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine
PubChem CID18342646
Molecular FormulaC17H26FNO2S
Molecular Weight327.46 g/mol
Exact Mass327.17
IUPAC Name1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine
SMILESCC(C)(C)N1CCC(CCS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H26FNO2S/c1-17(2,3)19-11-8-14(9-12-19)10-13-22(20,21)16-6-4-15(18)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyMQXHGIGZGWMGQA-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ordopidine
CID 11701939
1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
Seridopidine
CID 11572784
4-Benzenesulfonyl-1-(3-phenyl-propyl)-piperidine
CID 10871642
1-[2-(Benzenesulfonyl)ethyl]-3-methylpiperidine
CID 2818768
1-[4-(Benzenesulfonyl)-4-methylpentyl]-3-(trifluoromethyl)piperidine
CID 21048822
1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-phenylsulfanylmethyl)-piperidine
CID 15147193
1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-benzenesulfinylmethyl)-piperidine
CID 15147197
1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-benzenesulfonylmethyl)-piperidine
CID 15147198
1-[3-[1-(Benzenesulfonyl)cyclobutyl]propyl]-4-methylpiperidine
CID 44408987
Sulfone, 4-fluorophenyl 2-piperidinoethyl, hydrochloride
CID 214239

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine?
The IUPAC name of 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine (CID 18342646) is 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine?
The canonical SMILES for 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine is CC(C)(C)N1CCC(CCS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine?
The InChIKey is MQXHGIGZGWMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2S/c1-17(2,3)19-11-8-14(9-12-19)10-13-22(20,21)16-6-4-15(18)5-7-16/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine?
1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine has a molecular weight of 327.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-fluorophenyl)sulfonylethyl]piperidine is sourced from PubChem (CID 18342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).