4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile

C13H10N2O3S — CID 501124

IUPAC4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C13H10N2O3S/c14-9-11-4-6-12(7-5-11)10-19(17,18)13-3-1-2-8-15(13)16/h1-8H,10H2
InChIKeyDZWHGWMCGXYGOB-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.17
Rot. Bonds3

About 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile

4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile (PubChem CID 501124) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
PubChem CID501124
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C13H10N2O3S/c14-9-11-4-6-12(7-5-11)10-19(17,18)13-3-1-2-8-15(13)16/h1-8H,10H2
InChIKeyDZWHGWMCGXYGOB-UHFFFAOYSA-N
XLogP1.17
TPSA84.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501086
4-[[4-(2-phenylethenyl)phenyl]sulfonylmethyl]benzonitrile
CID 175320678
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
CID 53499822
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
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N-(4-cyanophenyl)-1-phenylmethanesulfonamide
CID 798666
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
1-(4-cyanophenyl)-N-(2-fluorophenyl)methanesulfonamide
CID 29298688
4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 81188216
1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
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CID 61461257

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile (CID 501124) is 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile?
The InChIKey is DZWHGWMCGXYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-9-11-4-6-12(7-5-11)10-19(17,18)13-3-1-2-8-15(13)16/h1-8H,10H2.
What are the key properties of 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile?
4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile has a molecular weight of 274.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 501124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).