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

C25H23FN2O4S — CID 42114273

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O4S/c1-16-6-5-7-17(2)24(16)28-22(29)14-32-25(31)20-8-3-4-9-21(20)33-15-23(30)27-19-12-10-18(26)11-13-19/h3-13H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyYKQKAMRDCHKTMQ-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.97
Rot. Bonds8

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

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42114273) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42114273
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H23FN2O4S/c1-16-6-5-7-17(2)24(16)28-22(29)14-32-25(31)20-8-3-4-9-21(20)33-15-23(30)27-19-12-10-18(26)11-13-19/h3-13H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyYKQKAMRDCHKTMQ-UHFFFAOYSA-N
XLogP4.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55468619
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
N-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 5051825
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 18777286
methyl 1-[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42966920
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 42114273) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is YKQKAMRDCHKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-16-6-5-7-17(2)24(16)28-22(29)14-32-25(31)20-8-3-4-9-21(20)33-15-23(30)27-19-12-10-18(26)11-13-19/h3-13H,14-15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 466.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42114273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).