methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate

C16H14FNO3S — CID 893424

IUPACmethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO3S/c1-21-16(20)11-2-6-13(7-3-11)18-15(19)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHLODKCOMOQWBHM-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.34
Rot. Bonds5

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

methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate (PubChem CID 893424) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
PubChem CID893424
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO3S/c1-21-16(20)11-2-6-13(7-3-11)18-15(19)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHLODKCOMOQWBHM-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate (CID 893424) is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
The InChIKey is HLODKCOMOQWBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-21-16(20)11-2-6-13(7-3-11)18-15(19)10-22-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate has a molecular weight of 319.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 893424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).