3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one

C20H17F2NO3S2 — CID 58198366

IUPAC3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ncc(-c2ccc(F)cc2)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17F2NO3S2/c1-20(2,28(25,26)16-9-7-15(22)8-10-16)18(24)11-19-23-12-17(27-19)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3
InChIKeyFPOYAIVSDSBYHY-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.45
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one

3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one (PubChem CID 58198366) has the molecular formula C20H17F2NO3S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
PubChem CID58198366
Molecular FormulaC20H17F2NO3S2
Molecular Weight421.49 g/mol
Exact Mass421.06
IUPAC Name3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ncc(-c2ccc(F)cc2)s1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17F2NO3S2/c1-20(2,28(25,26)16-9-7-15(22)8-10-16)18(24)11-19-23-12-17(27-19)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3
InChIKeyFPOYAIVSDSBYHY-UHFFFAOYSA-N
XLogP4.45
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 118217913
2-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
5-(3,5-Difluorophenyl)-2-(3-methylsulfonylphenyl)-1,3-thiazole
CID 57049494
2,2,2-Trifluoro-1-[2-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
CID 57579707
1-[5-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonyl-3-methylbutan-2-one
CID 58198413
2-(5-Tert-butyl-1,3-thiazol-2-yl)-1-[1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutyl]ethanone
CID 58198530
2-(4-fluorophenyl)sulfonyl-N-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 59662673
2,2,2-Trifluoro-1-[2-(2-methylphenyl)sulfonyl-1,3-thiazol-5-yl]ethanone
CID 68941844
1-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]propan-1-one
CID 89465890
1-[5-(4-Fluorophenyl)-1,3-thiazol-2-yl]propan-2-one
CID 89477929
N-[[5-(3-fluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89665026
N-propan-2-yl-2-[5-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118302034

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one (CID 58198366) is 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one is CC(C)(C(=O)Cc1ncc(-c2ccc(F)cc2)s1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one?
The InChIKey is FPOYAIVSDSBYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3S2/c1-20(2,28(25,26)16-9-7-15(22)8-10-16)18(24)11-19-23-12-17(27-19)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one?
3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one has a molecular weight of 421.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 58198366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).