1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile

C12H12F3N3O2S — CID 79095235

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-1-3-11(6-9)21(19,20)18-5-4-17-8-10(18)7-16/h1-3,6,10,17H,4-5,8H2
InChIKeyWSAWHSSSHLRSHR-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.19
Rot. Bonds2

About 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile

1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile (PubChem CID 79095235) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
PubChem CID79095235
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-1-3-11(6-9)21(19,20)18-5-4-17-8-10(18)7-16/h1-3,6,10,17H,4-5,8H2
InChIKeyWSAWHSSSHLRSHR-UHFFFAOYSA-N
XLogP1.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile (CID 79095235) is 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile is N#CC1CNCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile?
The InChIKey is WSAWHSSSHLRSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c13-12(14,15)9-2-1-3-11(6-9)21(19,20)18-5-4-17-8-10(18)7-16/h1-3,6,10,17H,4-5,8H2.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile?
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile has a molecular weight of 319.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79095235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).