[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C19H19BrN2O4S — CID 2539835

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H19BrN2O4S/c1-12-9-13(20)7-8-15(12)22-17(23)10-21-18(24)11-26-19(25)14-5-3-4-6-16(14)27-2/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAENCRVCPLLZTDG-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.39
Rot. Bonds7

About [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2539835) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2539835
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C19H19BrN2O4S/c1-12-9-13(20)7-8-15(12)22-17(23)10-21-18(24)11-26-19(25)14-5-3-4-6-16(14)27-2/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyAENCRVCPLLZTDG-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46517523
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597422
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501031
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2539835) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is AENCRVCPLLZTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-12-9-13(20)7-8-15(12)22-17(23)10-21-18(24)11-26-19(25)14-5-3-4-6-16(14)27-2/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 451.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 2539835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).