[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C19H20BrNO3S — CID 24818238

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO3S/c1-13-3-9-17(10-4-13)25-12-19(23)24-11-18(22)21-14(2)15-5-7-16(20)8-6-15/h3-10,14H,11-12H2,1-2H3,(H,21,22)
InChIKeyWUPLPQZUDVQVQO-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.27
Rot. Bonds7

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24818238) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24818238
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO3S/c1-13-3-9-17(10-4-13)25-12-19(23)24-11-18(22)21-14(2)15-5-7-16(20)8-6-15/h3-10,14H,11-12H2,1-2H3,(H,21,22)
InChIKeyWUPLPQZUDVQVQO-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24818238) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NC(C)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is WUPLPQZUDVQVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-13-3-9-17(10-4-13)25-12-19(23)24-11-18(22)21-14(2)15-5-7-16(20)8-6-15/h3-10,14H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 422.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24818238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).