[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C18H16F3NO5S — CID 7516886

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccccc2C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H16F3NO5S/c1-22(28(2,25)26)13-9-7-12(8-10-13)16(23)11-27-17(24)14-5-3-4-6-15(14)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyBZAURSDYIYWHPC-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.14
Rot. Bonds6

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7516886) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7516886
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCN(c1ccc(C(=O)COC(=O)c2ccccc2C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H16F3NO5S/c1-22(28(2,25)26)13-9-7-12(8-10-13)16(23)11-27-17(24)14-5-3-4-6-15(14)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyBZAURSDYIYWHPC-UHFFFAOYSA-N
XLogP3.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7516811
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514831
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 9458738
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859801
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7516886) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate is CN(c1ccc(C(=O)COC(=O)c2ccccc2C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is BZAURSDYIYWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-22(28(2,25)26)13-9-7-12(8-10-13)16(23)11-27-17(24)14-5-3-4-6-15(14)18(19,20)21/h3-10H,11H2,1-2H3.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 415.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7516886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).