3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile

C19H20N4O3S — CID 4025831

IUPAC3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)C(C#N)c3ccccn3)c2)CC1
InChIInChI=1S/C19H20N4O3S/c1-22-9-11-23(12-10-22)27(25,26)16-6-4-5-15(13-16)19(24)17(14-20)18-7-2-3-8-21-18/h2-8,13,17H,9-12H2,1H3
InChIKeyAOCLPPLZCSKADV-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.51
Rot. Bonds5

About 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile

3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 4025831) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID4025831
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)C(C#N)c3ccccn3)c2)CC1
InChIInChI=1S/C19H20N4O3S/c1-22-9-11-23(12-10-22)27(25,26)16-6-4-5-15(13-16)19(24)17(14-20)18-7-2-3-8-21-18/h2-8,13,17H,9-12H2,1H3
InChIKeyAOCLPPLZCSKADV-UHFFFAOYSA-N
XLogP1.51
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 4025831) is 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile is CN1CCN(S(=O)(=O)c2cccc(C(=O)C(C#N)c3ccccn3)c2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is AOCLPPLZCSKADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-22-9-11-23(12-10-22)27(25,26)16-6-4-5-15(13-16)19(24)17(14-20)18-7-2-3-8-21-18/h2-8,13,17H,9-12H2,1H3.
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile?
3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 384.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 4025831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).