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

C25H29ClF2O6S2 — CID 21048985

IUPACethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C25H29ClF2O6S2/c1-3-34-24(29)23(35(2,30)31)11-4-17-12-14-25(15-13-17,21-16-19(27)7-10-22(21)28)36(32,33)20-8-5-18(26)6-9-20/h5-10,16-17,23H,3-4,11-15H2,1-2H3
InChIKeyTXBZQWILTPEIAB-UHFFFAOYSA-N
MW563.08 g/mol
LogP5.23
Rot. Bonds9

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

ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate (PubChem CID 21048985) has the molecular formula C25H29ClF2O6S2 and a molecular weight of 563.08 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate
PubChem CID21048985
Molecular FormulaC25H29ClF2O6S2
Molecular Weight563.08 g/mol
Exact Mass562.11
IUPAC Nameethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C25H29ClF2O6S2/c1-3-34-24(29)23(35(2,30)31)11-4-17-12-14-25(15-13-17,21-16-19(27)7-10-22(21)28)36(32,33)20-8-5-18(26)6-9-20/h5-10,16-17,23H,3-4,11-15H2,1-2H3
InChIKeyTXBZQWILTPEIAB-UHFFFAOYSA-N
XLogP5.23
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate (CID 21048985) is ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate is CCOC(=O)C(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-methylsulfonylbutanoate?
The InChIKey is TXBZQWILTPEIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2O6S2/c1-3-34-24(29)23(35(2,30)31)11-4-17-12-14-25(15-13-17,21-16-19(27)7-10-22(21)28)36(32,33)20-8-5-18(26)6-9-20/h5-10,16-17,23H,3-4,11-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate?
ethyl 4-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylbutanoate has a molecular weight of 563.08 g/mol, XLogP of 5.23, 9 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-methylsulfonylbutanoate is sourced from PubChem (CID 21048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).