[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C18H15ClF3NO3S — CID 35577296

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-12-5-7-13(8-6-12)27-10-9-17(25)26-11-16(24)23-15-4-2-1-3-14(15)18(20,21)22/h1-8H,9-11H2,(H,23,24)
InChIKeyODEJVGJOCYPPAN-UHFFFAOYSA-N
MW417.84 g/mol
LogP5.02
Rot. Bonds7

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 35577296) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID35577296
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-12-5-7-13(8-6-12)27-10-9-17(25)26-11-16(24)23-15-4-2-1-3-14(15)18(20,21)22/h1-8H,9-11H2,(H,23,24)
InChIKeyODEJVGJOCYPPAN-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
N-(2-tert-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7920186
3-(4-chlorophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 108789991
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3-chlorophenoxy)acetate
CID 7803995

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 35577296) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is ODEJVGJOCYPPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c19-12-5-7-13(8-6-12)27-10-9-17(25)26-11-16(24)23-15-4-2-1-3-14(15)18(20,21)22/h1-8H,9-11H2,(H,23,24).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 417.84 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 35577296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).