4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine

C16H20N4O4S2 — CID 71809109

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine
SMILESCn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-19-13-17-18-16(19)26(23,24)15-7-10-20(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3/b12-9+
InChIKeyAAIPSLSZVWWZNX-FMIVXFBMSA-N
MW396.49 g/mol
LogP1.05
Rot. Bonds5

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine

4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine (PubChem CID 71809109) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine
PubChem CID71809109
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine
SMILESCn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-19-13-17-18-16(19)26(23,24)15-7-10-20(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3/b12-9+
InChIKeyAAIPSLSZVWWZNX-FMIVXFBMSA-N
XLogP1.05
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine (CID 71809109) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine is Cn1cnnc1S(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine?
The InChIKey is AAIPSLSZVWWZNX-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-19-13-17-18-16(19)26(23,24)15-7-10-20(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3/b12-9+.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine has a molecular weight of 396.49 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine is sourced from PubChem (CID 71809109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).