3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride

C12H16ClF3N2O3S — CID 119982212

IUPAC3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1.Cl
InChIInChI=1S/C12H15F3N2O3S.ClH/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15;/h2-4,7,9,16H,5-6,8H2,1H3;1H
InChIKeyDPUSXRUJNKDRNJ-UHFFFAOYSA-N
MW360.79 g/mol
LogP1.99
Rot. Bonds3

About 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride

3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride (PubChem CID 119982212) has the molecular formula C12H16ClF3N2O3S and a molecular weight of 360.79 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
PubChem CID119982212
Molecular FormulaC12H16ClF3N2O3S
Molecular Weight360.79 g/mol
Exact Mass360.05
IUPAC Name3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1.Cl
InChIInChI=1S/C12H15F3N2O3S.ClH/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15;/h2-4,7,9,16H,5-6,8H2,1H3;1H
InChIKeyDPUSXRUJNKDRNJ-UHFFFAOYSA-N
XLogP1.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride?
The IUPAC name of 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride (CID 119982212) is 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride is CC1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1.Cl.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride?
The InChIKey is DPUSXRUJNKDRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S.ClH/c1-9-8-17(6-5-16-9)21(18,19)11-4-2-3-10(7-11)20-12(13,14)15;/h2-4,7,9,16H,5-6,8H2,1H3;1H.
What are the key properties of 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride?
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride has a molecular weight of 360.79 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 119982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).