2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

C19H27FO3S — CID 58143982

IUPAC2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C19H27FO3S/c1-13(2)24(22,23)12-15-6-8-17(9-7-15)19(21)11-16-5-4-14(3)18(20)10-16/h4-5,10,13,15,17H,6-9,11-12H2,1-3H3
InChIKeyRDEUPBOLUHJUHY-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.88
Rot. Bonds6

About 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone

2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58143982) has the molecular formula C19H27FO3S and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58143982
Molecular FormulaC19H27FO3S
Molecular Weight354.49 g/mol
Exact Mass354.17
IUPAC Name2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C19H27FO3S/c1-13(2)24(22,23)12-15-6-8-17(9-7-15)19(21)11-16-5-4-14(3)18(20)10-16/h4-5,10,13,15,17H,6-9,11-12H2,1-3H3
InChIKeyRDEUPBOLUHJUHY-UHFFFAOYSA-N
XLogP3.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 160603486
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58143982) is 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is Cc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is RDEUPBOLUHJUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO3S/c1-13(2)24(22,23)12-15-6-8-17(9-7-15)19(21)11-16-5-4-14(3)18(20)10-16/h4-5,10,13,15,17H,6-9,11-12H2,1-3H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 354.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58143982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).