(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine

C17H22N8O2S — CID 97333148

IUPAC(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCCC[C@H]2Cn2ccnn2)cc1
InChIInChI=1S/C17H22N8O2S/c1-28(26,27)16-7-5-14(6-8-16)25-17(19-20-22-25)13-23-10-3-2-4-15(23)12-24-11-9-18-21-24/h5-9,11,15H,2-4,10,12-13H2,1H3/t15-/m0/s1
InChIKeyJCVFMBWYLBCRMS-HNNXBMFYSA-N
MW402.48 g/mol
LogP0.71
Rot. Bonds6

About (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine

(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine (PubChem CID 97333148) has the molecular formula C17H22N8O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine
PubChem CID97333148
Molecular FormulaC17H22N8O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCCC[C@H]2Cn2ccnn2)cc1
InChIInChI=1S/C17H22N8O2S/c1-28(26,27)16-7-5-14(6-8-16)25-17(19-20-22-25)13-23-10-3-2-4-15(23)12-24-11-9-18-21-24/h5-9,11,15H,2-4,10,12-13H2,1H3/t15-/m0/s1
InChIKeyJCVFMBWYLBCRMS-HNNXBMFYSA-N
XLogP0.71
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine?
The IUPAC name of (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine (CID 97333148) is (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine.
What is the SMILES notation for (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine?
The canonical SMILES for (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine is CS(=O)(=O)c1ccc(-n2nnnc2CN2CCCC[C@H]2Cn2ccnn2)cc1.
What is the InChIKey of (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine?
The InChIKey is JCVFMBWYLBCRMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N8O2S/c1-28(26,27)16-7-5-14(6-8-16)25-17(19-20-22-25)13-23-10-3-2-4-15(23)12-24-11-9-18-21-24/h5-9,11,15H,2-4,10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine?
(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine has a molecular weight of 402.48 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 97333148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).