[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H20BrFN2O4S — CID 42980426

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C20H20BrFN2O4S/c1-12-3-8-17(16(21)9-12)24-18(25)10-28-20(27)13(2)29-11-19(26)23-15-6-4-14(22)5-7-15/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXRXZGWBRXLCFLB-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.14
Rot. Bonds8

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 42980426) has the molecular formula C20H20BrFN2O4S and a molecular weight of 483.36 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID42980426
Molecular FormulaC20H20BrFN2O4S
Molecular Weight483.36 g/mol
Exact Mass482.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C20H20BrFN2O4S/c1-12-3-8-17(16(21)9-12)24-18(25)10-28-20(27)13(2)29-11-19(26)23-15-6-4-14(22)5-7-15/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXRXZGWBRXLCFLB-UHFFFAOYSA-N
XLogP4.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41170191
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892732
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41081758
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976
N-(2-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetamide
CID 9098661
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892816
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518934
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
ethyl 2-[[2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42900279

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 42980426) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is Cc1ccc(NC(=O)COC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is XRXZGWBRXLCFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4S/c1-12-3-8-17(16(21)9-12)24-18(25)10-28-20(27)13(2)29-11-19(26)23-15-6-4-14(22)5-7-15/h3-9,13H,10-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 483.36 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 42980426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).