2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one

C8H14F2N2O3S — CID 82511985

IUPAC2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)S(=O)(=O)C(F)F
InChIInChI=1S/C8H14F2N2O3S/c1-6(16(14,15)8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3
InChIKeyMDTHTIASPLBFOL-UHFFFAOYSA-N
MW256.27 g/mol
LogP-0.56
Rot. Bonds3

About 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one

2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one (PubChem CID 82511985) has the molecular formula C8H14F2N2O3S and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one
PubChem CID82511985
Molecular FormulaC8H14F2N2O3S
Molecular Weight256.27 g/mol
Exact Mass256.07
IUPAC Name2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCNCC1)S(=O)(=O)C(F)F
InChIInChI=1S/C8H14F2N2O3S/c1-6(16(14,15)8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3
InChIKeyMDTHTIASPLBFOL-UHFFFAOYSA-N
XLogP-0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one (CID 82511985) is 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one is CC(C(=O)N1CCNCC1)S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is MDTHTIASPLBFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O3S/c1-6(16(14,15)8(9)10)7(13)12-4-2-11-3-5-12/h6,8,11H,2-5H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one?
2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 256.27 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82511985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).