3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

C13H17F3N2O2S — CID 63872528

IUPAC3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC(C)N1
InChIInChI=1S/C13H17F3N2O2S/c1-9-7-18(8-10(2)17-9)21(19,20)12-5-3-11(4-6-12)13(14,15)16/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyAZOPHBALJPCZEL-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.08
Rot. Bonds2

About 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 63872528) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID63872528
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESCC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC(C)N1
InChIInChI=1S/C13H17F3N2O2S/c1-9-7-18(8-10(2)17-9)21(19,20)12-5-3-11(4-6-12)13(14,15)16/h3-6,9-10,17H,7-8H2,1-2H3
InChIKeyAZOPHBALJPCZEL-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
3,5-dimethyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine;hydrochloride
CID 119980534
1-(4-ethylphenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980583
3,5-dimethyl-1-(4-propylphenyl)sulfonylpiperazine
CID 63871954
4-(3,5-dimethylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119980481
1-(3-chloro-4-fluorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872347
(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125422
(3S,5S)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazine
CID 42325544
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505893
1-(4-methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-3-ol
CID 101392963

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 63872528) is 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is CC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is AZOPHBALJPCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-9-7-18(8-10(2)17-9)21(19,20)12-5-3-11(4-6-12)13(14,15)16/h3-6,9-10,17H,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine?
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 322.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 63872528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).