[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C19H19BrFNO3S — CID 2388103

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)cc1Br
InChIInChI=1S/C19H19BrFNO3S/c1-12-8-17(13(2)7-16(12)20)26-11-19(24)25-10-18(23)22-9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3,(H,22,23)
InChIKeyIDIPANRADKQCEH-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.16
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2388103) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2388103
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)cc1Br
InChIInChI=1S/C19H19BrFNO3S/c1-12-8-17(13(2)7-16(12)20)26-11-19(24)25-10-18(23)22-9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3,(H,22,23)
InChIKeyIDIPANRADKQCEH-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[(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-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2390218
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3641554
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4845179
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555276
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788492

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2388103) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)cc1Br.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is IDIPANRADKQCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-12-8-17(13(2)7-16(12)20)26-11-19(24)25-10-18(23)22-9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3,(H,22,23).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 440.33 g/mol, XLogP of 4.16, 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-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2388103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).