[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C21H15ClF3NO4S — CID 2353638

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)31-12-19(28)29-11-18(27)26-14-7-9-15(10-8-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27)
InChIKeyDPKLCMMXWSDQNG-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.67
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 2353638) has the molecular formula C21H15ClF3NO4S and a molecular weight of 469.87 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID2353638
Molecular FormulaC21H15ClF3NO4S
Molecular Weight469.87 g/mol
Exact Mass469.04
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)31-12-19(28)29-11-18(27)26-14-7-9-15(10-8-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27)
InChIKeyDPKLCMMXWSDQNG-UHFFFAOYSA-N
XLogP5.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 2353638) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is DPKLCMMXWSDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)31-12-19(28)29-11-18(27)26-14-7-9-15(10-8-14)30-21(23,24)25/h1-10H,11-12H2,(H,26,27).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 469.87 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 2353638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).