1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine

C17H21N3O2S — CID 71781199

IUPAC1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O2S/c21-23(22,14-9-16-5-2-1-3-6-16)20-12-7-17(8-13-20)15-19-11-4-10-18-19/h1-6,9-11,14,17H,7-8,12-13,15H2/b14-9+
InChIKeySAORSLDLWVQBAE-NTEUORMPSA-N
MW331.44 g/mol
LogP2.60
Rot. Bonds5

About 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine

1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine (PubChem CID 71781199) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine
PubChem CID71781199
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C17H21N3O2S/c21-23(22,14-9-16-5-2-1-3-6-16)20-12-7-17(8-13-20)15-19-11-4-10-18-19/h1-6,9-11,14,17H,7-8,12-13,15H2/b14-9+
InChIKeySAORSLDLWVQBAE-NTEUORMPSA-N
XLogP2.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine (CID 71781199) is 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine is O=S(=O)(/C=C/c1ccccc1)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine?
The InChIKey is SAORSLDLWVQBAE-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-23(22,14-9-16-5-2-1-3-6-16)20-12-7-17(8-13-20)15-19-11-4-10-18-19/h1-6,9-11,14,17H,7-8,12-13,15H2/b14-9+.
What are the key properties of 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine?
1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine has a molecular weight of 331.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-phenylethenyl]sulfonyl-4-(pyrazol-1-ylmethyl)piperidine is sourced from PubChem (CID 71781199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).