4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide

C19H15F4NO4S — CID 18385995

IUPAC4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H15F4NO4S/c1-18(2)17(25)15(10-4-3-5-12(8-10)19(21,22)23)16(28-18)11-6-7-14(13(20)9-11)29(24,26)27/h3-9H,1-2H3,(H2,24,26,27)
InChIKeyCWKRSLZCNISUHR-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.74
Rot. Bonds3

About 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide

4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 18385995) has the molecular formula C19H15F4NO4S and a molecular weight of 429.39 g/mol. Its IUPAC name is 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID18385995
Molecular FormulaC19H15F4NO4S
Molecular Weight429.39 g/mol
Exact Mass429.07
IUPAC Name4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H15F4NO4S/c1-18(2)17(25)15(10-4-3-5-12(8-10)19(21,22)23)16(28-18)11-6-7-14(13(20)9-11)29(24,26)27/h3-9H,1-2H3,(H2,24,26,27)
InChIKeyCWKRSLZCNISUHR-UHFFFAOYSA-N
XLogP3.74
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
4-(5,5-dimethyl-4-oxo-2-phenylfuran-3-yl)benzenesulfonamide
CID 142769907
5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18385636
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 18385954
4-[3-(3-fluorofuran-2-yl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18385915
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 18386027

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide (CID 18385995) is 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide is CC1(C)OC(c2ccc(S(N)(=O)=O)c(F)c2)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is CWKRSLZCNISUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4S/c1-18(2)17(25)15(10-4-3-5-12(8-10)19(21,22)23)16(28-18)11-6-7-14(13(20)9-11)29(24,26)27/h3-9H,1-2H3,(H2,24,26,27).
What are the key properties of 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide?
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 429.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 18385995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).