1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C19H21F3N2O2S — CID 2171509

IUPAC1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)18-9-5-4-8-17(18)14-23-10-12-24(13-11-23)27(25,26)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyHLODVXDGVPDCTG-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.35
Rot. Bonds5

About 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 2171509) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID2171509
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)18-9-5-4-8-17(18)14-23-10-12-24(13-11-23)27(25,26)15-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyHLODVXDGVPDCTG-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-pyridin-3-ylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 37067319
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-benzylsulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208310
1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
CID 52688067
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
oxalic acid;N-[4-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902908
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
1-benzylsulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 22208461

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 2171509) is 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is HLODVXDGVPDCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c20-19(21,22)18-9-5-4-8-17(18)14-23-10-12-24(13-11-23)27(25,26)15-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 398.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 2171509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).