[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

C23H18F2N2O4S — CID 29142837

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1
InChIInChI=1S/C23H18F2N2O4S/c24-15-5-3-7-17(11-15)26-21(28)13-31-23(30)19-9-1-2-10-20(19)32-14-22(29)27-18-8-4-6-16(25)12-18/h1-12H,13-14H2,(H,26,28)(H,27,29)
InChIKeyFQNIENWQKUMBOD-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.49
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 29142837) has the molecular formula C23H18F2N2O4S and a molecular weight of 456.47 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID29142837
Molecular FormulaC23H18F2N2O4S
Molecular Weight456.47 g/mol
Exact Mass456.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1
InChIInChI=1S/C23H18F2N2O4S/c24-15-5-3-7-17(11-15)26-21(28)13-31-23(30)19-9-1-2-10-20(19)32-14-22(29)27-18-8-4-6-16(25)12-18/h1-12H,13-14H2,(H,26,28)(H,27,29)
InChIKeyFQNIENWQKUMBOD-UHFFFAOYSA-N
XLogP4.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55468619
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
[2-(3-acetylanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308717

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 29142837) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is FQNIENWQKUMBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4S/c24-15-5-3-7-17(11-15)26-21(28)13-31-23(30)19-9-1-2-10-20(19)32-14-22(29)27-18-8-4-6-16(25)12-18/h1-12H,13-14H2,(H,26,28)(H,27,29).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 456.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 29142837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).