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

C18H17BrFNO3S — CID 2390218

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO3S/c1-12-8-14(19)4-7-16(12)25-11-18(23)24-10-17(22)21-9-13-2-5-15(20)6-3-13/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyJEOORAUKFWZXGC-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.85
Rot. Bonds7

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2390218) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2390218
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO3S/c1-12-8-14(19)4-7-16(12)25-11-18(23)24-10-17(22)21-9-13-2-5-15(20)6-3-13/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyJEOORAUKFWZXGC-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5006677
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
[2-(Benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 4788393
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 16287397

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2390218) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is JEOORAUKFWZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c1-12-8-14(19)4-7-16(12)25-11-18(23)24-10-17(22)21-9-13-2-5-15(20)6-3-13/h2-8H,9-11H2,1H3,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 426.31 g/mol, XLogP of 3.85, 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-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2390218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).