2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile

C16H16N4O3S — CID 110736013

IUPAC2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C16H16N4O3S/c17-11-13-3-1-2-4-15(13)24(22,23)20-9-7-19(8-10-20)14-5-6-16(21)18-12-14/h1-6,12H,7-10H2,(H,18,21)
InChIKeyPZECPXVOSNHOEV-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.76
Rot. Bonds3

About 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110736013) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID110736013
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C16H16N4O3S/c17-11-13-3-1-2-4-15(13)24(22,23)20-9-7-19(8-10-20)14-5-6-16(21)18-12-14/h1-6,12H,7-10H2,(H,18,21)
InChIKeyPZECPXVOSNHOEV-UHFFFAOYSA-N
XLogP0.76
TPSA97.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
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CID 110643464
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
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2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
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CID 110735990
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
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2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 110736013) is 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(=O)[nH]c2)CC1.
What is the InChIKey of 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PZECPXVOSNHOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c17-11-13-3-1-2-4-15(13)24(22,23)20-9-7-19(8-10-20)14-5-6-16(21)18-12-14/h1-6,12H,7-10H2,(H,18,21).
What are the key properties of 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 344.40 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110736013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).