1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium

C22H28N5O2S+ — CID 7140649

IUPAC1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium
SMILESCc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-6-10-19(11-7-17)21(26-14-4-3-5-15-26)22-23-24-25-27(22)16-30(28,29)20-12-8-18(2)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyJUHBDMOFIGMPCF-OAQYLSRUSA-O
MW426.57 g/mol
LogP1.88
Rot. Bonds6

About 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium

1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium (PubChem CID 7140649) has the molecular formula C22H28N5O2S+ and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium
PubChem CID7140649
Molecular FormulaC22H28N5O2S+
Molecular Weight426.57 g/mol
Exact Mass426.20
IUPAC Name1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium
SMILESCc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H27N5O2S/c1-17-6-10-19(11-7-17)21(26-14-4-3-5-15-26)22-23-24-25-27(22)16-30(28,29)20-12-8-18(2)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyJUHBDMOFIGMPCF-OAQYLSRUSA-O
XLogP1.88
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium with MolForge

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Related Compounds

1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986220
1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 6986215
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7140560
1-[(S)-(4-chlorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
CID 1432366
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3229157
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium (CID 7140649) is 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium is Cc1ccc([C@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium?
The InChIKey is JUHBDMOFIGMPCF-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H27N5O2S/c1-17-6-10-19(11-7-17)21(26-14-4-3-5-15-26)22-23-24-25-27(22)16-30(28,29)20-12-8-18(2)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium?
1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium has a molecular weight of 426.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-methylphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 7140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).