2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride

C20H13ClFNO3S — CID 173123393

IUPAC2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride
SMILESO=C(Cl)c1cccnc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H13ClFNO3S/c21-19(24)18-2-1-13-23-20(18)27(25,26)17-11-7-15(8-12-17)4-3-14-5-9-16(22)10-6-14/h1-13H
InChIKeyHFINJTQUULMOHM-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride

2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride (PubChem CID 173123393) has the molecular formula C20H13ClFNO3S and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride
PubChem CID173123393
Molecular FormulaC20H13ClFNO3S
Molecular Weight401.85 g/mol
Exact Mass401.03
IUPAC Name2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride
SMILESO=C(Cl)c1cccnc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C20H13ClFNO3S/c21-19(24)18-2-1-13-23-20(18)27(25,26)17-11-7-15(8-12-17)4-3-14-5-9-16(22)10-6-14/h1-13H
InChIKeyHFINJTQUULMOHM-UHFFFAOYSA-N
XLogP4.60
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-carboxamide
CID 68879948
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridin-3-amine
CID 68878850
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
CID 68880762
2-chloropyridine-3-carbonitrile;2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonitrile
CID 162148560
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
CID 68532916
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
CID 68532913
2-[2-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]sulfonyl-3-pyridinyl]propan-2-ol
CID 68877945
2-(3-carbonochloridoyl-2-pyridinyl)pyridine-3-carbonyl chloride
CID 86185812
2-methylpyridine-3-carbonyl chloride;hydrochloride
CID 18321920
2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
CID 21099433
(E)-3-(4-fluorophenyl)-N-(2-methyl-3-pyridinyl)prop-2-enamide
CID 75408108
(E)-3-(4-fluorophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 71307712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride (CID 173123393) is 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride is O=C(Cl)c1cccnc1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride?
The InChIKey is HFINJTQUULMOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO3S/c21-19(24)18-2-1-13-23-20(18)27(25,26)17-11-7-15(8-12-17)4-3-14-5-9-16(22)10-6-14/h1-13H.
What are the key properties of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride?
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride has a molecular weight of 401.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride is sourced from PubChem (CID 173123393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).