4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one

C22H23ClF2O3S — CID 168752658

IUPAC4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
SMILESCC(=O)CC[C@@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClF2O3S/c1-15(26)4-5-16-3-2-12-22(14-16,20-13-18(24)8-11-21(20)25)29(27,28)19-9-6-17(23)7-10-19/h6-11,13,16H,2-5,12,14H2,1H3/t16-,22+/m0/s1
InChIKeyUDLWDNRPBJURIX-KSFYIVLOSA-N
MW440.94 g/mol
LogP5.85
Rot. Bonds6

About 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one

4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one (PubChem CID 168752658) has the molecular formula C22H23ClF2O3S and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
PubChem CID168752658
Molecular FormulaC22H23ClF2O3S
Molecular Weight440.94 g/mol
Exact Mass440.10
IUPAC Name4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
SMILESCC(=O)CC[C@@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H23ClF2O3S/c1-15(26)4-5-16-3-2-12-22(14-16,20-13-18(24)8-11-21(20)25)29(27,28)19-9-6-17(23)7-10-19/h6-11,13,16H,2-5,12,14H2,1H3/t16-,22+/m0/s1
InChIKeyUDLWDNRPBJURIX-KSFYIVLOSA-N
XLogP5.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.94
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one with MolForge

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Related Compounds

trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 164987654
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 161403994
ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
CID 142175662
N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutylidene]-1,1,1-trifluoromethanesulfonamide
CID 143883254

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one?
The IUPAC name of 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one (CID 168752658) is 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one is CC(=O)CC[C@@H]1CCC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one?
The InChIKey is UDLWDNRPBJURIX-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H23ClF2O3S/c1-15(26)4-5-16-3-2-12-22(14-16,20-13-18(24)8-11-21(20)25)29(27,28)19-9-6-17(23)7-10-19/h6-11,13,16H,2-5,12,14H2,1H3/t16-,22+/m0/s1.
What are the key properties of 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one?
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one has a molecular weight of 440.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 168752658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).