1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one

C14H19FN2O3S — CID 110665624

IUPAC1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2O3S/c1-12(18)10-16-6-8-17(9-7-16)21(19,20)11-13-2-4-14(15)5-3-13/h2-5H,6-11H2,1H3
InChIKeyVZTUUWGVPJZPRT-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.86
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one

1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one (PubChem CID 110665624) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one
PubChem CID110665624
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2O3S/c1-12(18)10-16-6-8-17(9-7-16)21(19,20)11-13-2-4-14(15)5-3-13/h2-5H,6-11H2,1H3
InChIKeyVZTUUWGVPJZPRT-UHFFFAOYSA-N
XLogP0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 645383
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CID 3145554
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1-(Ethylsulfonyl)-4-(3-fluorobenzyl)piperazine
CID 719605
(Z)-1,1,1-trifluoro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pent-3-en-2-one
CID 8109828
1-Methyl-4-(2-phenylprop-2-enylsulfonyl)piperazine
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N,N-dimethyl-2-(N-methyl2-phenylethenesulfonamido)acetamide
CID 16382490
1-(2-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)propyl]methanesulfonamide
CID 17643506
1-((3-Fluorobenzyl)sulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 49720697
1-Ethyl-4-[[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
CID 50848158
1-Ethyl-4-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]piperazine
CID 50848185
1-(Ethylsulfonyl)-4-(2-fluorobenzyl)piperazine
CID 770587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one (CID 110665624) is 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one?
The InChIKey is VZTUUWGVPJZPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-12(18)10-16-6-8-17(9-7-16)21(19,20)11-13-2-4-14(15)5-3-13/h2-5H,6-11H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one?
1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one has a molecular weight of 314.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 110665624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).