1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine

C13H17ClN6O2S — CID 29339597

IUPAC1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN6O2S/c1-23(21,22)19-8-6-18(7-9-19)10-13-15-16-17-20(13)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyUNGDBWBPQGCVTF-UHFFFAOYSA-N
MW356.84 g/mol
LogP0.39
Rot. Bonds4

About 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine

1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine (PubChem CID 29339597) has the molecular formula C13H17ClN6O2S and a molecular weight of 356.84 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine
PubChem CID29339597
Molecular FormulaC13H17ClN6O2S
Molecular Weight356.84 g/mol
Exact Mass356.08
IUPAC Name1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN6O2S/c1-23(21,22)19-8-6-18(7-9-19)10-13-15-16-17-20(13)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3
InChIKeyUNGDBWBPQGCVTF-UHFFFAOYSA-N
XLogP0.39
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine (CID 29339597) is 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is UNGDBWBPQGCVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O2S/c1-23(21,22)19-8-6-18(7-9-19)10-13-15-16-17-20(13)12-4-2-11(14)3-5-12/h2-5H,6-10H2,1H3.
What are the key properties of 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine?
1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 356.84 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 29339597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).