2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide

C18H12F3NO2S2 — CID 22747263

IUPAC2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(C2=CC(=S)C(c3ccc(F)cc3)C=C2)cc1F
InChIInChI=1S/C18H12F3NO2S2/c19-13-4-1-10(2-5-13)14-6-3-11(9-17(14)25)12-7-15(20)18(16(21)8-12)26(22,23)24/h1-9,14H,(H2,22,23,24)
InChIKeyJXGWMNOQCWSLCH-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.86
Rot. Bonds3

About 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide

2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide (PubChem CID 22747263) has the molecular formula C18H12F3NO2S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
PubChem CID22747263
Molecular FormulaC18H12F3NO2S2
Molecular Weight395.43 g/mol
Exact Mass395.03
IUPAC Name2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)cc(C2=CC(=S)C(c3ccc(F)cc3)C=C2)cc1F
InChIInChI=1S/C18H12F3NO2S2/c19-13-4-1-10(2-5-13)14-6-3-11(9-17(14)25)12-7-15(20)18(16(21)8-12)26(22,23)24/h1-9,14H,(H2,22,23,24)
InChIKeyJXGWMNOQCWSLCH-UHFFFAOYSA-N
XLogP3.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chloro-3-methylphenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2,6-difluorobenzenesulfonamide
CID 22746688
4-[4-(4-cyanophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]-2-fluorobenzenesulfonamide
CID 18183358
2,6-difluoro-4-[4-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide
CID 22746398
2,4,6-trifluorobenzenesulfonamide
CID 2778291
4-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745685
2,6-difluoro-4-(2-phenylcyclopenten-1-yl)benzenesulfonamide
CID 22746653
4-(4-cyclopentyl-3-sulfanylphenyl)-2,6-difluorobenzenesulfonamide
CID 91058771
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
4-(2-cyclopentylcyclopenten-1-yl)-2,6-difluorobenzenesulfonamide
CID 22745652
2,6-difluoro-4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745720
4-[2-(3,4-dimethylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22747318
4-bromo-2-fluoro-6-iodobenzenesulfonamide
CID 171033063

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide (CID 22747263) is 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide is NS(=O)(=O)c1c(F)cc(C2=CC(=S)C(c3ccc(F)cc3)C=C2)cc1F.
What is the InChIKey of 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
The InChIKey is JXGWMNOQCWSLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S2/c19-13-4-1-10(2-5-13)14-6-3-11(9-17(14)25)12-7-15(20)18(16(21)8-12)26(22,23)24/h1-9,14H,(H2,22,23,24).
What are the key properties of 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide?
2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide has a molecular weight of 395.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(4-fluorophenyl)-3-sulfanylidenecyclohexa-1,5-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 22747263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).