1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine

C25H32FN3O2S — CID 73048536

IUPAC1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(C=Cc1ccccc1)N1CCC(CN2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H32FN3O2S/c26-25-8-6-23(7-9-25)20-27-15-17-28(18-16-27)21-24-10-13-29(14-11-24)32(30,31)19-12-22-4-2-1-3-5-22/h1-9,12,19,24H,10-11,13-18,20-21H2
InChIKeyFOWRHEWNACUXHI-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.66
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine

1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine (PubChem CID 73048536) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine
PubChem CID73048536
Molecular FormulaC25H32FN3O2S
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine
SMILESO=S(=O)(C=Cc1ccccc1)N1CCC(CN2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H32FN3O2S/c26-25-8-6-23(7-9-25)20-27-15-17-28(18-16-27)21-24-10-13-29(14-11-24)32(30,31)19-12-22-4-2-1-3-5-22/h1-9,12,19,24H,10-11,13-18,20-21H2
InChIKeyFOWRHEWNACUXHI-UHFFFAOYSA-N
XLogP3.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-2-phenylethenyl]sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27168672
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 8748784
1-[[1-[2-(4-chlorophenyl)ethenylsulfonyl]piperidin-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 70280894
1-benzyl-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 6216931
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine (CID 73048536) is 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine is O=S(=O)(C=Cc1ccccc1)N1CCC(CN2CCN(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine?
The InChIKey is FOWRHEWNACUXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c26-25-8-6-23(7-9-25)20-27-15-17-28(18-16-27)21-24-10-13-29(14-11-24)32(30,31)19-12-22-4-2-1-3-5-22/h1-9,12,19,24H,10-11,13-18,20-21H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine?
1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine has a molecular weight of 457.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[[1-(2-phenylethenylsulfonyl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 73048536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).