[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C18H15ClF3NO3S — CID 2469053

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NCC(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-14-5-7-15(8-6-14)27-10-12-1-3-13(4-2-12)17(25)26-9-16(24)23-11-18(20,21)22/h1-8H,9-11H2,(H,23,24)
InChIKeyWVSPARSNUIMKLE-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.47
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2469053) has the molecular formula C18H15ClF3NO3S and a molecular weight of 417.84 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2469053
Molecular FormulaC18H15ClF3NO3S
Molecular Weight417.84 g/mol
Exact Mass417.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NCC(F)(F)F
InChIInChI=1S/C18H15ClF3NO3S/c19-14-5-7-15(8-6-14)27-10-12-1-3-13(4-2-12)17(25)26-9-16(24)23-11-18(20,21)22/h1-8H,9-11H2,(H,23,24)
InChIKeyWVSPARSNUIMKLE-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-chlorophenyl)acetate
CID 2450536
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878582
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416378
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 42120073
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2469053) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is WVSPARSNUIMKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO3S/c19-14-5-7-15(8-6-14)27-10-12-1-3-13(4-2-12)17(25)26-9-16(24)23-11-18(20,21)22/h1-8H,9-11H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 417.84 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2469053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).