3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one

C13H13FN2O3S — CID 54452161

IUPAC3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)C(C(=O)CF)c2cnc[nH]2)cc1
InChIInChI=1S/C13H13FN2O3S/c1-9-2-4-10(5-3-9)20(18,19)13(12(17)6-14)11-7-15-8-16-11/h2-5,7-8,13H,6H2,1H3,(H,15,16)
InChIKeyWVRJCMAOUHWFHI-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.77
Rot. Bonds5

About 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one

3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 54452161) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID54452161
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)C(C(=O)CF)c2cnc[nH]2)cc1
InChIInChI=1S/C13H13FN2O3S/c1-9-2-4-10(5-3-9)20(18,19)13(12(17)6-14)11-7-15-8-16-11/h2-5,7-8,13H,6H2,1H3,(H,15,16)
InChIKeyWVRJCMAOUHWFHI-UHFFFAOYSA-N
XLogP1.77
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methylphenyl)sulfonyl-prop-2-enoxycarbonylamino]propanoic acid
CID 156821859
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
N-[4-(1H-imidazol-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 84512772

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one (CID 54452161) is 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one is Cc1ccc(S(=O)(=O)C(C(=O)CF)c2cnc[nH]2)cc1.
What is the InChIKey of 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is WVRJCMAOUHWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-9-2-4-10(5-3-9)20(18,19)13(12(17)6-14)11-7-15-8-16-11/h2-5,7-8,13H,6H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one?
3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 296.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 54452161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).