2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

C20H21N3O3S — CID 71799067

IUPAC2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H21N3O3S/c1-16-4-6-17(7-5-16)10-14-27(24,25)23-12-8-19(9-13-23)26-20-18(15-21)3-2-11-22-20/h2-7,10-11,14,19H,8-9,12-13H2,1H3/b14-10+
InChIKeyPQHUPJICDQBUPL-GXDHUFHOSA-N
MW383.47 g/mol
LogP3.11
Rot. Bonds5

About 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (PubChem CID 71799067) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
PubChem CID71799067
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1
InChIInChI=1S/C20H21N3O3S/c1-16-4-6-17(7-5-16)10-14-27(24,25)23-12-8-19(9-13-23)26-20-18(15-21)3-2-11-22-20/h2-7,10-11,14,19H,8-9,12-13H2,1H3/b14-10+
InChIKeyPQHUPJICDQBUPL-GXDHUFHOSA-N
XLogP3.11
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (CID 71799067) is 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is Cc1ccc(/C=C/S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1.
What is the InChIKey of 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The InChIKey is PQHUPJICDQBUPL-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-16-4-6-17(7-5-16)10-14-27(24,25)23-12-8-19(9-13-23)26-20-18(15-21)3-2-11-22-20/h2-7,10-11,14,19H,8-9,12-13H2,1H3/b14-10+.
What are the key properties of 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile has a molecular weight of 383.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 71799067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).