[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H19Cl2FN2O4S — CID 16518931

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2FN2O4S/c1-12(30-11-19(27)25-16-6-4-15(23)5-7-16)20(28)29-10-18(26)24-9-13-2-3-14(21)8-17(13)22/h2-8,12H,9-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyVQTQMFWFWNWMNF-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.05
Rot. Bonds9

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 16518931) has the molecular formula C20H19Cl2FN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID16518931
Molecular FormulaC20H19Cl2FN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.04
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl2FN2O4S/c1-12(30-11-19(27)25-16-6-4-15(23)5-7-16)20(28)29-10-18(26)24-9-13-2-3-14(21)8-17(13)22/h2-8,12H,9-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyVQTQMFWFWNWMNF-UHFFFAOYSA-N
XLogP4.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 16518931) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is VQTQMFWFWNWMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O4S/c1-12(30-11-19(27)25-16-6-4-15(23)5-7-16)20(28)29-10-18(26)24-9-13-2-3-14(21)8-17(13)22/h2-8,12H,9-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 473.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 16518931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).