[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate

C18H14ClF3N2O4S — CID 30471131

IUPAC[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N2O4S/c19-10-3-1-2-4-13(10)29-9-16(27)28-8-15(26)23-7-14(25)24-12-6-5-11(20)17(21)18(12)22/h1-6H,7-9H2,(H,23,26)(H,24,25)
InChIKeyDIWAZNLAPZFIOU-UHFFFAOYSA-N
MW446.83 g/mol
LogP3.15
Rot. Bonds8

About [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate

[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate (PubChem CID 30471131) has the molecular formula C18H14ClF3N2O4S and a molecular weight of 446.83 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate
PubChem CID30471131
Molecular FormulaC18H14ClF3N2O4S
Molecular Weight446.83 g/mol
Exact Mass446.03
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3N2O4S/c19-10-3-1-2-4-13(10)29-9-16(27)28-8-15(26)23-7-14(25)24-12-6-5-11(20)17(21)18(12)22/h1-6H,7-9H2,(H,23,26)(H,24,25)
InChIKeyDIWAZNLAPZFIOU-UHFFFAOYSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355317
[2-(2-ethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30390177
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355331
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 16524641
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4531318
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-benzofuran-2-carboxylate
CID 7194079
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7601440
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
2-[[(4-chlorophenyl)-phenylmethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4858348
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate (CID 30471131) is [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccccc1Cl)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate?
The InChIKey is DIWAZNLAPZFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4S/c19-10-3-1-2-4-13(10)29-9-16(27)28-8-15(26)23-7-14(25)24-12-6-5-11(20)17(21)18(12)22/h1-6H,7-9H2,(H,23,26)(H,24,25).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate?
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate has a molecular weight of 446.83 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-(2-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 30471131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).