4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile

C19H16ClF2NO2S — CID 23590944

IUPAC4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H16ClF2NO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10H2
InChIKeyCRQJIXPTKFPTAF-UHFFFAOYSA-N
MW395.86 g/mol
LogP5.00
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile (PubChem CID 23590944) has the molecular formula C19H16ClF2NO2S and a molecular weight of 395.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
PubChem CID23590944
Molecular FormulaC19H16ClF2NO2S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H16ClF2NO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10H2
InChIKeyCRQJIXPTKFPTAF-UHFFFAOYSA-N
XLogP5.00
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
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-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
CID 20781244
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
N-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutylidene]-1,1,1-trifluoromethanesulfonamide
CID 143883254
N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
CID 20781255
3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 164987654

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile (CID 23590944) is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile is N#CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile?
The InChIKey is CRQJIXPTKFPTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO2S/c20-14-1-4-16(5-2-14)26(24,25)19(9-7-13(12-23)8-10-19)17-11-15(21)3-6-18(17)22/h1-6,11,13H,7-10H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile?
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile has a molecular weight of 395.86 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 23590944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).