[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate

C21H21ClF2O4S — CID 69414787

IUPAC[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3
InChIKeyPDVZRDIUEWNPCG-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.18
Rot. Bonds5

About [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate (PubChem CID 69414787) has the molecular formula C21H21ClF2O4S and a molecular weight of 442.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
PubChem CID69414787
Molecular FormulaC21H21ClF2O4S
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3
InChIKeyPDVZRDIUEWNPCG-UHFFFAOYSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)thiane
CID 59750738
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 164987654
trans-(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexane-1-carbaldehyde
CID 58770267
ethyl 2-[(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]oxyacetate
CID 142175662
3-bromo-N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]thiophene-2-sulfonamide
CID 20781244

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate (CID 69414787) is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate is CCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The InChIKey is PDVZRDIUEWNPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate has a molecular weight of 442.91 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate is sourced from PubChem (CID 69414787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).