methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate

C18H17FN2O4S — CID 46421581

IUPACmethyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-17(23)10-20-18(24)12-2-6-14(7-3-12)21-16(22)11-26-15-8-4-13(19)5-9-15/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyNFLHKDCKKSZKEK-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.46
Rot. Bonds7

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

methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate (PubChem CID 46421581) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
PubChem CID46421581
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN2O4S/c1-25-17(23)10-20-18(24)12-2-6-14(7-3-12)21-16(22)11-26-15-8-4-13(19)5-9-15/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)
InChIKeyNFLHKDCKKSZKEK-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
methyl 4-[[2-[(4-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 112999938
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
CID 55962015
methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
CID 46636688
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate (CID 46421581) is methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate?
The InChIKey is NFLHKDCKKSZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-17(23)10-20-18(24)12-2-6-14(7-3-12)21-16(22)11-26-15-8-4-13(19)5-9-15/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22).
What are the key properties of methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate has a molecular weight of 376.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 46421581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).