1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C20H23FN2O3S — CID 20970729

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3
InChIKeyYZTVPXCKLUXYTA-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 20970729) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID20970729
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H23FN2O3S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3
InChIKeyYZTVPXCKLUXYTA-UHFFFAOYSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 20970729) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is YZTVPXCKLUXYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-16-6-8-17(9-7-16)27(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 390.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 20970729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).