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

C19H27FO4S — CID 58143706

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C19H27FO4S/c1-13(2)25(22,23)12-14-4-7-16(8-5-14)18(21)11-15-6-9-19(24-3)17(20)10-15/h6,9-10,13-14,16H,4-5,7-8,11-12H2,1-3H3
InChIKeyCUNASPXLCGQUIL-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.58
Rot. Bonds7

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

2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 58143706) has the molecular formula C19H27FO4S and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
PubChem CID58143706
Molecular FormulaC19H27FO4S
Molecular Weight370.49 g/mol
Exact Mass370.16
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
SMILESCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F
InChIInChI=1S/C19H27FO4S/c1-13(2)25(22,23)12-14-4-7-16(8-5-14)18(21)11-15-6-9-19(24-3)17(20)10-15/h6,9-10,13-14,16H,4-5,7-8,11-12H2,1-3H3
InChIKeyCUNASPXLCGQUIL-UHFFFAOYSA-N
XLogP3.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (CID 58143706) is 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is COc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
The InChIKey is CUNASPXLCGQUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO4S/c1-13(2)25(22,23)12-14-4-7-16(8-5-14)18(21)11-15-6-9-19(24-3)17(20)10-15/h6,9-10,13-14,16H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone has a molecular weight of 370.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 58143706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).