5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole

C21H25N5O2S — CID 3193537

IUPAC5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole
SMILESCc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O2S/c1-16-5-9-18(10-6-16)20(25-13-3-4-14-25)21-22-23-24-26(21)15-29(27,28)19-11-7-17(2)8-12-19/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyBOQLDIJRFGPKHK-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.91
Rot. Bonds6

About 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole

5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole (PubChem CID 3193537) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole
PubChem CID3193537
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole
SMILESCc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H25N5O2S/c1-16-5-9-18(10-6-16)20(25-13-3-4-14-25)21-22-23-24-26(21)15-29(27,28)19-11-7-17(2)8-12-19/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyBOQLDIJRFGPKHK-UHFFFAOYSA-N
XLogP2.91
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole?
The IUPAC name of 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole (CID 3193537) is 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole.
What is the SMILES notation for 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole?
The canonical SMILES for 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole is Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole?
The InChIKey is BOQLDIJRFGPKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16-5-9-18(10-6-16)20(25-13-3-4-14-25)21-22-23-24-26(21)15-29(27,28)19-11-7-17(2)8-12-19/h5-12,20H,3-4,13-15H2,1-2H3.
What are the key properties of 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole?
5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole has a molecular weight of 411.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[(4-methylphenyl)sulfonylmethyl]tetrazole is sourced from PubChem (CID 3193537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).