[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C20H17ClF4N2O6S — CID 24686344

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H17ClF4N2O6S/c21-14-3-1-2-13(20(23,24)25)18(14)26-17(28)11-33-19(29)12-4-5-15(22)16(10-12)34(30,31)27-6-8-32-9-7-27/h1-5,10H,6-9,11H2,(H,26,28)
InChIKeyKHWHSIAFKMXOBW-UHFFFAOYSA-N
MW524.88 g/mol
LogP3.31
Rot. Bonds6

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 24686344) has the molecular formula C20H17ClF4N2O6S and a molecular weight of 524.88 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID24686344
Molecular FormulaC20H17ClF4N2O6S
Molecular Weight524.88 g/mol
Exact Mass524.04
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H17ClF4N2O6S/c21-14-3-1-2-13(20(23,24)25)18(14)26-17(28)11-33-19(29)12-4-5-15(22)16(10-12)34(30,31)27-6-8-32-9-7-27/h1-5,10H,6-9,11H2,(H,26,28)
InChIKeyKHWHSIAFKMXOBW-UHFFFAOYSA-N
XLogP3.31
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate 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

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42962810
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4302428
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-(4-cyanoanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4853608

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 24686344) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KHWHSIAFKMXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O6S/c21-14-3-1-2-13(20(23,24)25)18(14)26-17(28)11-33-19(29)12-4-5-15(22)16(10-12)34(30,31)27-6-8-32-9-7-27/h1-5,10H,6-9,11H2,(H,26,28).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 524.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 24686344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).