1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine

C28H32N6O3S — CID 3207266

IUPAC1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N6O3S/c1-22-8-14-26(15-9-22)38(35,36)21-34-28(29-30-31-34)27(24-10-12-25(37-2)13-11-24)33-18-16-32(17-19-33)20-23-6-4-3-5-7-23/h3-15,27H,16-21H2,1-2H3
InChIKeyWNARXHNXZPZCMI-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.33
Rot. Bonds9

About 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 3207266) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
PubChem CID3207266
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine
SMILESCOc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N6O3S/c1-22-8-14-26(15-9-22)38(35,36)21-34-28(29-30-31-34)27(24-10-12-25(37-2)13-11-24)33-18-16-32(17-19-33)20-23-6-4-3-5-7-23/h3-15,27H,16-21H2,1-2H3
InChIKeyWNARXHNXZPZCMI-UHFFFAOYSA-N
XLogP3.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine (CID 3207266) is 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine is COc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is WNARXHNXZPZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-22-8-14-26(15-9-22)38(35,36)21-34-28(29-30-31-34)27(24-10-12-25(37-2)13-11-24)33-18-16-32(17-19-33)20-23-6-4-3-5-7-23/h3-15,27H,16-21H2,1-2H3.
What are the key properties of 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 532.67 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-methoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3207266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).