2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide

C24H19F6NO4S — CID 122187581

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F6NO4S/c1-2-36(33,34)17-10-7-15(8-11-17)13-22(32)31-16-9-12-18(20(14-16)23(25,26)27)19-5-3-4-6-21(19)35-24(28,29)30/h3-12,14H,2,13H2,1H3,(H,31,32)
InChIKeyFTSBTPYCCUFNSY-UHFFFAOYSA-N
MW531.47 g/mol
LogP6.25
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 122187581) has the molecular formula C24H19F6NO4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID122187581
Molecular FormulaC24H19F6NO4S
Molecular Weight531.47 g/mol
Exact Mass531.09
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F6NO4S/c1-2-36(33,34)17-10-7-15(8-11-17)13-22(32)31-16-9-12-18(20(14-16)23(25,26)27)19-5-3-4-6-21(19)35-24(28,29)30/h3-12,14H,2,13H2,1H3,(H,31,32)
InChIKeyFTSBTPYCCUFNSY-UHFFFAOYSA-N
XLogP6.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide (CID 122187581) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FTSBTPYCCUFNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO4S/c1-2-36(33,34)17-10-7-15(8-11-17)13-22(32)31-16-9-12-18(20(14-16)23(25,26)27)19-5-3-4-6-21(19)35-24(28,29)30/h3-12,14H,2,13H2,1H3,(H,31,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 531.47 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 122187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).