(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile

C20H22N4O2S — CID 2822427

IUPAC(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H22N4O2S/c21-14-19(27(25,26)20-8-4-5-11-22-20)15-23-18-9-12-24(13-10-18)16-17-6-2-1-3-7-17/h1-8,11,15,18,23H,9-10,12-13,16H2/b19-15+
InChIKeyFJFIOKGXOOUBFO-XDJHFCHBSA-N
MW382.49 g/mol
LogP2.47
Rot. Bonds6

About (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 2822427) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID2822427
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESN#C/C(=C\NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H22N4O2S/c21-14-19(27(25,26)20-8-4-5-11-22-20)15-23-18-9-12-24(13-10-18)16-17-6-2-1-3-7-17/h1-8,11,15,18,23H,9-10,12-13,16H2/b19-15+
InChIKeyFJFIOKGXOOUBFO-XDJHFCHBSA-N
XLogP2.47
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 2822427) is (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile is N#C/C(=C\NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccn1.
What is the InChIKey of (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is FJFIOKGXOOUBFO-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-14-19(27(25,26)20-8-4-5-11-22-20)15-23-18-9-12-24(13-10-18)16-17-6-2-1-3-7-17/h1-8,11,15,18,23H,9-10,12-13,16H2/b19-15+.
What are the key properties of (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 382.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2822427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).