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

C27H33ClF2O6S2 — CID 21048980

IUPACethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CC)(CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C27H33ClF2O6S2/c1-4-26(37(3,32)33,25(31)36-5-2)15-12-19-13-16-27(17-14-19,23-18-21(29)8-11-24(23)30)38(34,35)22-9-6-20(28)7-10-22/h6-11,18-19H,4-5,12-17H2,1-3H3
InChIKeyMUXVTGNSYIGAHK-UHFFFAOYSA-N
MW591.14 g/mol
LogP6.01
Rot. Bonds10

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

ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate (PubChem CID 21048980) has the molecular formula C27H33ClF2O6S2 and a molecular weight of 591.14 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate
PubChem CID21048980
Molecular FormulaC27H33ClF2O6S2
Molecular Weight591.14 g/mol
Exact Mass590.14
IUPAC Nameethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CC)(CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C27H33ClF2O6S2/c1-4-26(37(3,32)33,25(31)36-5-2)15-12-19-13-16-27(17-14-19,23-18-21(29)8-11-24(23)30)38(34,35)22-9-6-20(28)7-10-22/h6-11,18-19H,4-5,12-17H2,1-3H3
InChIKeyMUXVTGNSYIGAHK-UHFFFAOYSA-N
XLogP6.01
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.14
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Mk-0752
CID 9803433
2-[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]acetic acid
CID 16681308
5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-phenyl)-2-oxo-cyclohexanecarboxylic acid methyl ester
CID 44400710
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413670
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413689
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413805
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413753
3-[4-(4-Chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
CID 11165788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate (CID 21048980) is ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate is CCOC(=O)C(CC)(CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate?
The InChIKey is MUXVTGNSYIGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2O6S2/c1-4-26(37(3,32)33,25(31)36-5-2)15-12-19-13-16-27(17-14-19,23-18-21(29)8-11-24(23)30)38(34,35)22-9-6-20(28)7-10-22/h6-11,18-19H,4-5,12-17H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate?
ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate has a molecular weight of 591.14 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-ethyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 21048980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).