[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate

C18H15ClF3NO5S — CID 55312051

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3NO5S/c1-10(16(24)23-13-6-4-12(5-7-13)18(20,21)22)28-17(25)11-3-8-14(19)15(9-11)29(2,26)27/h3-10H,1-2H3,(H,23,24)
InChIKeyDVFIQZKOXXNLQT-UHFFFAOYSA-N
MW449.83 g/mol
LogP3.95
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 55312051) has the molecular formula C18H15ClF3NO5S and a molecular weight of 449.83 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID55312051
Molecular FormulaC18H15ClF3NO5S
Molecular Weight449.83 g/mol
Exact Mass449.03
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15ClF3NO5S/c1-10(16(24)23-13-6-4-12(5-7-13)18(20,21)22)28-17(25)11-3-8-14(19)15(9-11)29(2,26)27/h3-10H,1-2H3,(H,23,24)
InChIKeyDVFIQZKOXXNLQT-UHFFFAOYSA-N
XLogP3.95
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate 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

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
CID 98393872
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate (CID 55312051) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is DVFIQZKOXXNLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO5S/c1-10(16(24)23-13-6-4-12(5-7-13)18(20,21)22)28-17(25)11-3-8-14(19)15(9-11)29(2,26)27/h3-10H,1-2H3,(H,23,24).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 449.83 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 55312051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).