[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

C18H18FNO3S — CID 7555276

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-4-2-3-5-16(13)24-12-18(22)23-11-17(21)20-10-14-6-8-15(19)9-7-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyIFGDLHHHMRRDLB-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.09
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 7555276) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID7555276
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-4-2-3-5-16(13)24-12-18(22)23-11-17(21)20-10-14-6-8-15(19)9-7-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyIFGDLHHHMRRDLB-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate (CID 7555276) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is IFGDLHHHMRRDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-13-4-2-3-5-16(13)24-12-18(22)23-11-17(21)20-10-14-6-8-15(19)9-7-14/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 347.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 7555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).