2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone

C20H19F3O3S — CID 101467483

IUPAC2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone
SMILESCc1ccc([C@@H]2C[C@@H](C(F)(F)F)[C@@H]2C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19F3O3S/c1-13-7-9-14(10-8-13)16-11-17(20(21,22)23)19(16)18(24)12-27(25,26)15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyDGBIUNYIEAHQAH-YQVWRLOYSA-N
MW396.43 g/mol
LogP4.32
Rot. Bonds5

About 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone

2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone (PubChem CID 101467483) has the molecular formula C20H19F3O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone
PubChem CID101467483
Molecular FormulaC20H19F3O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone
SMILESCc1ccc([C@@H]2C[C@@H](C(F)(F)F)[C@@H]2C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19F3O3S/c1-13-7-9-14(10-8-13)16-11-17(20(21,22)23)19(16)18(24)12-27(25,26)15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyDGBIUNYIEAHQAH-YQVWRLOYSA-N
XLogP4.32
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-6-(benzenesulfonylmethyl)-2-(4-methylphenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 101467482
2-(4-methylphenyl)sulfonyl-1-[(1R,2S,3S,4S)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 102589658
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020357
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 11438530
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone (CID 101467483) is 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone is Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)[C@@H]2C(=O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone?
The InChIKey is DGBIUNYIEAHQAH-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H19F3O3S/c1-13-7-9-14(10-8-13)16-11-17(20(21,22)23)19(16)18(24)12-27(25,26)15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone?
2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1R,2R,4R)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutyl]ethanone is sourced from PubChem (CID 101467483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).