4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine

C25H31FN2O3S — CID 90617045

IUPAC4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-20-6-8-21(9-7-20)14-19-32(29,30)28-17-10-22(11-18-28)27-15-12-23(13-16-27)31-25-5-3-2-4-24(25)26/h2-9,14,19,22-23H,10-13,15-18H2,1H3/b19-14+
InChIKeyLXTAFOZVJZSBCH-XMHGGMMESA-N
MW458.60 g/mol
LogP4.44
Rot. Bonds6

About 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine

4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine (PubChem CID 90617045) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
PubChem CID90617045
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C25H31FN2O3S/c1-20-6-8-21(9-7-20)14-19-32(29,30)28-17-10-22(11-18-28)27-15-12-23(13-16-27)31-25-5-3-2-4-24(25)26/h2-9,14,19,22-23H,10-13,15-18H2,1H3/b19-14+
InChIKeyLXTAFOZVJZSBCH-XMHGGMMESA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine with MolForge

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Related Compounds

1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617047
1-(2-ethoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617008
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-thiophen-2-ylsulfonylpiperidine
CID 86264461
1-[4-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 90617002
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-(4-propylphenyl)sulfonylpiperidine
CID 90617004
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethylsulfonyl]piperidine
CID 90617030
1-(5-ethyl-2-methoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617029
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 90616906
4-[4-(2-fluorophenoxy)piperidin-1-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 90616963
(4-chlorophenyl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90616739
1-(2-phenylethenylsulfonyl)-4-thiophen-3-yloxypiperidine
CID 171137315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine?
The IUPAC name of 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine (CID 90617045) is 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine?
The canonical SMILES for 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine is Cc1ccc(/C=C/S(=O)(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine?
The InChIKey is LXTAFOZVJZSBCH-XMHGGMMESA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-20-6-8-21(9-7-20)14-19-32(29,30)28-17-10-22(11-18-28)27-15-12-23(13-16-27)31-25-5-3-2-4-24(25)26/h2-9,14,19,22-23H,10-13,15-18H2,1H3/b19-14+.
What are the key properties of 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine?
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine has a molecular weight of 458.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidine is sourced from PubChem (CID 90617045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).