1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine

C20H21F3N6O2S — CID 52688067

IUPAC1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N6O2S/c21-20(22,23)17-6-8-18(9-7-17)29-19(24-25-26-29)14-27-10-12-28(13-11-27)32(30,31)15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyVMJWWXRZDFXELU-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.33
Rot. Bonds6

About 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine

1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 52688067) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
PubChem CID52688067
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N6O2S/c21-20(22,23)17-6-8-18(9-7-17)29-19(24-25-26-29)14-27-10-12-28(13-11-27)32(30,31)15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyVMJWWXRZDFXELU-UHFFFAOYSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-Phenyl-1H-tetrazol-5-yl)-4-(3-trifluoromethyl-benzenesulfonyl)-piperazine
CID 645209
2-(benzylthio)-1-(4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)ethanone
CID 30858261
1-[4-(1H-1,2,3,4-Tetrazol-1-YL)benzenesulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 16013871
2,4-difluoro-N-((1-(p-tolyl)-1H-tetrazol-5-yl)methyl)benzenesulfonamide
CID 16809029
N-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16809089
1-(Benzenesulfonyl)-3-(1-phenyl-1H-1,2,3,4-tetrazol-5-YL)piperidine
CID 91909499
5-((1E)-2-{4-[3-(trifluoromethyl)phenyl]piperazinyl}vinyl)-1-(4-methylphenyl)-1,2,3,4-tetraazole
CID 5715300
1-[(E)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 5845015
1-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 5865603
1-(4-fluorophenyl)-4-[(E)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]piperazine
CID 6267908
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16809023
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16809024

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine (CID 52688067) is 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is VMJWWXRZDFXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c21-20(22,23)17-6-8-18(9-7-17)29-19(24-25-26-29)14-27-10-12-28(13-11-27)32(30,31)15-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine?
1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 466.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 52688067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).