[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H21BrFNO3S — CID 16540031

IUPAC[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)c(C)cc1Br
InChIInChI=1S/C20H21BrFNO3S/c1-12-9-18(13(2)8-17(12)21)27-11-20(25)26-10-19(24)23-14(3)15-4-6-16(22)7-5-15/h4-9,14H,10-11H2,1-3H3,(H,23,24)
InChIKeyOKGWICJOHNNMQG-UHFFFAOYSA-N
MW454.36 g/mol
LogP4.72
Rot. Bonds7

About [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 16540031) has the molecular formula C20H21BrFNO3S and a molecular weight of 454.36 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID16540031
Molecular FormulaC20H21BrFNO3S
Molecular Weight454.36 g/mol
Exact Mass453.04
IUPAC Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)c(C)cc1Br
InChIInChI=1S/C20H21BrFNO3S/c1-12-9-18(13(2)8-17(12)21)27-11-20(25)26-10-19(24)23-14(3)15-4-6-16(22)7-5-15/h4-9,14H,10-11H2,1-3H3,(H,23,24)
InChIKeyOKGWICJOHNNMQG-UHFFFAOYSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 16540031) is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NC(C)c2ccc(F)cc2)c(C)cc1Br.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is OKGWICJOHNNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO3S/c1-12-9-18(13(2)8-17(12)21)27-11-20(25)26-10-19(24)23-14(3)15-4-6-16(22)7-5-15/h4-9,14H,10-11H2,1-3H3,(H,23,24).
What are the key properties of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 454.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 16540031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).