methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C18H17FN2O4S — CID 1178186

IUPACmethyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-26-10-16(22)20-13-8-6-12(19)7-9-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyRJPAEGRYYCXKKG-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.92
Rot. Bonds7

About methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 1178186) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID1178186
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-26-10-16(22)20-13-8-6-12(19)7-9-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyRJPAEGRYYCXKKG-UHFFFAOYSA-N
XLogP2.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 1178186) is methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is RJPAEGRYYCXKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-18(24)14-4-2-3-5-15(14)21-17(23)11-26-10-16(22)20-13-8-6-12(19)7-9-13/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 376.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1178186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).