[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate

C18H16ClF3N2O5S — CID 42983764

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O5S/c1-2-23-30(27,28)13-5-3-4-11(8-13)17(26)29-10-16(25)24-15-7-6-12(19)9-14(15)18(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)
InChIKeyFOIMBJBBBKJGLE-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.45
Rot. Bonds7

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate (PubChem CID 42983764) has the molecular formula C18H16ClF3N2O5S and a molecular weight of 464.85 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
PubChem CID42983764
Molecular FormulaC18H16ClF3N2O5S
Molecular Weight464.85 g/mol
Exact Mass464.04
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O5S/c1-2-23-30(27,28)13-5-3-4-11(8-13)17(26)29-10-16(25)24-15-7-6-12(19)9-14(15)18(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)
InChIKeyFOIMBJBBBKJGLE-UHFFFAOYSA-N
XLogP3.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate with MolForge

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Related Compounds

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2332633
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4072962
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470
[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
CID 7975498

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate (CID 42983764) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
The InChIKey is FOIMBJBBBKJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5S/c1-2-23-30(27,28)13-5-3-4-11(8-13)17(26)29-10-16(25)24-15-7-6-12(19)9-14(15)18(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate has a molecular weight of 464.85 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 42983764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).