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

C19H20BrNO3S — CID 2406441

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1ccc(CNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C19H20BrNO3S/c1-13-3-5-15(6-4-13)10-21-18(22)11-24-19(23)12-25-17-8-7-16(20)9-14(17)2/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyANEQDEOXJXKGCA-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.02
Rot. Bonds7

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

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2406441) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2406441
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1ccc(CNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1
InChIInChI=1S/C19H20BrNO3S/c1-13-3-5-15(6-4-13)10-21-18(22)11-24-19(23)12-25-17-8-7-16(20)9-14(17)2/h3-9H,10-12H2,1-2H3,(H,21,22)
InChIKeyANEQDEOXJXKGCA-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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-(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-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
[2-[1-(4-Bromophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24818238
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
CID 101400149

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2406441) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1ccc(CNC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is ANEQDEOXJXKGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-13-3-5-15(6-4-13)10-21-18(22)11-24-19(23)12-25-17-8-7-16(20)9-14(17)2/h3-9H,10-12H2,1-2H3,(H,21,22).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 422.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2406441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).