4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile

C12H12N2O2S — CID 113356691

IUPAC4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H12N2O2S/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-9H2
InChIKeyAJGUXEBCRMTSPE-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.51
Rot. Bonds2

About 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile

4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile (PubChem CID 113356691) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
PubChem CID113356691
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H12N2O2S/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-9H2
InChIKeyAJGUXEBCRMTSPE-UHFFFAOYSA-N
XLogP1.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
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4-(3-methylpiperazin-1-yl)sulfonylbenzonitrile
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4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
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4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
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4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
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4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
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4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 81102847
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]methyl]propan-2-amine
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4-(3-amino-4-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 103576455
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107422446

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile (CID 113356691) is 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CC=CCC2)cc1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile?
The InChIKey is AJGUXEBCRMTSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-9H2.
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile?
4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)benzonitrile is sourced from PubChem (CID 113356691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).