4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one

C11H11F3N2O3S2 — CID 48560421

IUPAC4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCN1
InChIInChI=1S/C11H11F3N2O3S2/c12-11(13,14)20-8-1-3-9(4-2-8)21(18,19)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17)
InChIKeyAPRAWVHWIPPUMK-UHFFFAOYSA-N
MW340.35 g/mol
LogP1.42
Rot. Bonds3

About 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one

4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 48560421) has the molecular formula C11H11F3N2O3S2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one
PubChem CID48560421
Molecular FormulaC11H11F3N2O3S2
Molecular Weight340.35 g/mol
Exact Mass340.02
IUPAC Name4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCN1
InChIInChI=1S/C11H11F3N2O3S2/c12-11(13,14)20-8-1-3-9(4-2-8)21(18,19)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17)
InChIKeyAPRAWVHWIPPUMK-UHFFFAOYSA-N
XLogP1.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one (CID 48560421) is 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)c2ccc(SC(F)(F)F)cc2)CCN1.
What is the InChIKey of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is APRAWVHWIPPUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S2/c12-11(13,14)20-8-1-3-9(4-2-8)21(18,19)16-6-5-15-10(17)7-16/h1-4H,5-7H2,(H,15,17).
What are the key properties of 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one?
4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 340.35 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 48560421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).