1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine

C17H22N4O4S2 — CID 90592460

IUPAC1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-14-3-5-15(6-4-14)9-12-26(22,23)21-10-7-16(8-11-21)27(24,25)17-19-18-13-20(17)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3/b12-9+
InChIKeyVDASLXFRHBZJJL-FMIVXFBMSA-N
MW410.52 g/mol
LogP1.36
Rot. Bonds5

About 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine

1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (PubChem CID 90592460) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
PubChem CID90592460
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-14-3-5-15(6-4-14)9-12-26(22,23)21-10-7-16(8-11-21)27(24,25)17-19-18-13-20(17)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3/b12-9+
InChIKeyVDASLXFRHBZJJL-FMIVXFBMSA-N
XLogP1.36
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine (CID 90592460) is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine.
What is the SMILES notation for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The canonical SMILES for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is Cc1ccc(/C=C/S(=O)(=O)N2CCC(S(=O)(=O)c3nncn3C)CC2)cc1.
What is the InChIKey of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
The InChIKey is VDASLXFRHBZJJL-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-14-3-5-15(6-4-14)9-12-26(22,23)21-10-7-16(8-11-21)27(24,25)17-19-18-13-20(17)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3/b12-9+.
What are the key properties of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine?
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine has a molecular weight of 410.52 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine is sourced from PubChem (CID 90592460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).