benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

C17H16FNO3S — CID 7812607

IUPACbenzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C17H16FNO3S/c18-14-8-4-5-9-15(14)19-16(20)11-23-12-17(21)22-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyRIXZNKFVOGDOES-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.24
Rot. Bonds7

About benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812607) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812607
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namebenzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C17H16FNO3S/c18-14-8-4-5-9-15(14)19-16(20)11-23-12-17(21)22-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyRIXZNKFVOGDOES-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812602
methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
CID 7812614
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
[2-(2-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543479
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
2-(2-amino-2-methylpropyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 66228322
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812600
ethyl 2-[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl]sulfanylacetate
CID 8594862
N-(2-fluorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 60623801
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 17482942

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812607) is benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is O=C(CSCC(=O)OCc1ccccc1)Nc1ccccc1F.
What is the InChIKey of benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is RIXZNKFVOGDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c18-14-8-4-5-9-15(14)19-16(20)11-23-12-17(21)22-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 333.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).