2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile

C26H16ClFN4O2S — CID 162148560

IUPAC2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Cl.N#Cc1cccnc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H13FN2O2S.C6H3ClN2/c21-18-9-5-15(6-10-18)3-4-16-7-11-19(12-8-16)26(24,25)20-17(14-22)2-1-13-23-20;7-6-5(4-8)2-1-3-9-6/h1-13H;1-3H/b4-3+;
InChIKeyZKWRVHWCQAPRDZ-BJILWQEISA-N
MW502.96 g/mol
LogP5.70
Rot. Bonds4

About 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile

2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile (PubChem CID 162148560) has the molecular formula C26H16ClFN4O2S and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
PubChem CID162148560
Molecular FormulaC26H16ClFN4O2S
Molecular Weight502.96 g/mol
Exact Mass502.07
IUPAC Name2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Cl.N#Cc1cccnc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H13FN2O2S.C6H3ClN2/c21-18-9-5-15(6-10-18)3-4-16-7-11-19(12-8-16)26(24,25)20-17(14-22)2-1-13-23-20;7-6-5(4-8)2-1-3-9-6/h1-13H;1-3H/b4-3+;
InChIKeyZKWRVHWCQAPRDZ-BJILWQEISA-N
XLogP5.70
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
CID 68880762
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridin-3-amine
CID 68878850
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride
CID 173123393
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carboxamide
CID 68879948
2-chloropyridine-3-carbonitrile;N-(3-cyano-2-pyridinyl)methanesulfonamide
CID 158201741
N-(2-chloro-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 2169091
2-[2-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]sulfonyl-3-pyridinyl]propan-2-ol
CID 68877945
2-chloro-3-(4-fluorophenyl)sulfonylquinoxaline
CID 141267279
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
N-(4-chloro-3-cyanophenyl)-3-fluoropyridine-2-sulfonamide
CID 103299415
2-fluoropyridine-3-carbonitrile
CID 2783254
2-(4-chlorophenyl)sulfonyl-3-nitropyridine;2,2,2-trifluoroacetaldehyde
CID 161227512

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile?
The IUPAC name of 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile (CID 162148560) is 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile.
What is the SMILES notation for 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile?
The canonical SMILES for 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile is N#Cc1cccnc1Cl.N#Cc1cccnc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile?
The InChIKey is ZKWRVHWCQAPRDZ-BJILWQEISA-N. The full InChI is InChI=1S/C20H13FN2O2S.C6H3ClN2/c21-18-9-5-15(6-10-18)3-4-16-7-11-19(12-8-16)26(24,25)20-17(14-22)2-1-13-23-20;7-6-5(4-8)2-1-3-9-6/h1-13H;1-3H/b4-3+;.
What are the key properties of 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile?
2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile has a molecular weight of 502.96 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile is sourced from PubChem (CID 162148560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).