[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C16H21BrN2O4S — CID 9339016

IUPAC[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCCNC(=O)CNC(=O)COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C16H21BrN2O4S/c1-3-6-18-14(20)8-19-15(21)9-23-16(22)10-24-13-5-4-12(17)7-11(13)2/h4-5,7H,3,6,8-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWYFVCZYGXYXZML-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.04
Rot. Bonds9

About [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 9339016) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID9339016
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCCCNC(=O)CNC(=O)COC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C16H21BrN2O4S/c1-3-6-18-14(20)8-19-15(21)9-23-16(22)10-24-13-5-4-12(17)7-11(13)2/h4-5,7H,3,6,8-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyWYFVCZYGXYXZML-UHFFFAOYSA-N
XLogP2.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301713
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2343386
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558022
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 23883215
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2558019
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705422
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527772
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 9339016) is [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is CCCNC(=O)CNC(=O)COC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is WYFVCZYGXYXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-3-6-18-14(20)8-19-15(21)9-23-16(22)10-24-13-5-4-12(17)7-11(13)2/h4-5,7H,3,6,8-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 417.33 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 9339016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).