4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine

C23H29N5O2S — CID 3193556

IUPAC4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
SMILESCc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-17-4-8-20(9-5-17)22(27-14-12-19(3)13-15-27)23-24-25-26-28(23)16-31(29,30)21-10-6-18(2)7-11-21/h4-11,19,22H,12-16H2,1-3H3
InChIKeyYVMDRENMXBNNGB-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.54
Rot. Bonds6

About 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine

4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine (PubChem CID 3193556) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
PubChem CID3193556
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
SMILESCc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-17-4-8-20(9-5-17)22(27-14-12-19(3)13-15-27)23-24-25-26-28(23)16-31(29,30)21-10-6-18(2)7-11-21/h4-11,19,22H,12-16H2,1-3H3
InChIKeyYVMDRENMXBNNGB-UHFFFAOYSA-N
XLogP3.54
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine?
The IUPAC name of 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine (CID 3193556) is 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine.
What is the SMILES notation for 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine?
The canonical SMILES for 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine is Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C)CC2)cc1.
What is the InChIKey of 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine?
The InChIKey is YVMDRENMXBNNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-17-4-8-20(9-5-17)22(27-14-12-19(3)13-15-27)23-24-25-26-28(23)16-31(29,30)21-10-6-18(2)7-11-21/h4-11,19,22H,12-16H2,1-3H3.
What are the key properties of 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine?
4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine has a molecular weight of 439.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine is sourced from PubChem (CID 3193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).