(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H15FN2O3S — CID 648451

IUPAC(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeyABDASEZLFGMYKP-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.54
Rot. Bonds2

About (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 648451) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID648451
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H15FN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeyABDASEZLFGMYKP-UHFFFAOYSA-N
XLogP0.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 648451) is (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ABDASEZLFGMYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-19(17,18)15-8-6-14(7-9-15)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 648451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).