[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C22H24FN3O5S — CID 16518927

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-13(21(29)26-19-10-8-17(9-11-19)24-15(3)27)31-22(30)14(2)32-12-20(28)25-18-6-4-16(23)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZWHAXTYTTCJRCP-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.41
Rot. Bonds9

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 16518927) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID16518927
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-13(21(29)26-19-10-8-17(9-11-19)24-15(3)27)31-22(30)14(2)32-12-20(28)25-18-6-4-16(23)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyZWHAXTYTTCJRCP-UHFFFAOYSA-N
XLogP3.41
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
Propanoic acid, 2-methyl-, 2-oxo-2-[[4-(2-phenyldiazenyl)phenyl]amino]ethyl ester
CID 3348161
Butanoic acid [2-oxo-2-(4-phenyldiazenylanilino)ethyl] ester
CID 4025697
Acetamide, 2-(acetyloxy)-N-[4-(2-phenyldiazenyl)phenyl]-
CID 4247073
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
CID 16531158
[1-Oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687633

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 16518927) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is ZWHAXTYTTCJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-13(21(29)26-19-10-8-17(9-11-19)24-15(3)27)31-22(30)14(2)32-12-20(28)25-18-6-4-16(23)5-7-18/h4-11,13-14H,12H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 461.52 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 16518927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).