[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

C27H27FN2O4S — CID 42114351

About [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42114351) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

• Compound Name: [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
• PubChem CID: 42114351
• Molecular Formula: C27H27FN2O4S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
• SMILES: CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H27FN2O4S/c1-3-18-8-7-9-19(4-2)26(18)30-24(31)16-34-27(33)22-10-5-6-11-23(22)35-17-25(32)29-21-14-12-20(28)13-15-21/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: OPOAPPXBRXGWPG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?

The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 42114351) is [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?

The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?

The InChIKey is OPOAPPXBRXGWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-3-18-8-7-9-19(4-2)26(18)30-24(31)16-34-27(33)22-10-5-6-11-23(22)35-17-25(32)29-21-14-12-20(28)13-15-21/h5-15H,3-4,16-17H2,1-2H3,(H,29,32)(H,30,31).

What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?

[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 494.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42114351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).