1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine

C19H17F5N6O2S — CID 29339937

IUPAC1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H17F5N6O2S/c20-15-6-5-13(11-16(15)21)30-18(25-26-27-30)12-28-7-9-29(10-8-28)33(31,32)17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2
InChIKeyLSPQJNALAORKNU-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.47
Rot. Bonds5

About 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine (PubChem CID 29339937) has the molecular formula C19H17F5N6O2S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
PubChem CID29339937
Molecular FormulaC19H17F5N6O2S
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H17F5N6O2S/c20-15-6-5-13(11-16(15)21)30-18(25-26-27-30)12-28-7-9-29(10-8-28)33(31,32)17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2
InChIKeyLSPQJNALAORKNU-UHFFFAOYSA-N
XLogP2.47
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 30858560
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339732
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
1-(2-chlorophenyl)sulfonyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 30858508
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30938156
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 30858257
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107
methyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzoate
CID 30938244
3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 46688914
ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine (CID 29339937) is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
The InChIKey is LSPQJNALAORKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O2S/c20-15-6-5-13(11-16(15)21)30-18(25-26-27-30)12-28-7-9-29(10-8-28)33(31,32)17-4-2-1-3-14(17)19(22,23)24/h1-6,11H,7-10,12H2.
What are the key properties of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine?
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine has a molecular weight of 488.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 29339937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).