[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C18H17BrFNO3S — CID 4849450

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C18H17BrFNO3S/c1-12-2-7-16(15(19)10-12)21-17(22)11-24-18(23)8-9-25-14-5-3-13(20)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyDMUOUKVMCPJTAA-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.56
Rot. Bonds7

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 4849450) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID4849450
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C18H17BrFNO3S/c1-12-2-7-16(15(19)10-12)21-17(22)11-24-18(23)8-9-25-14-5-3-13(20)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyDMUOUKVMCPJTAA-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2642206
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
[2-(2-Bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2383665
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2353470
2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 7799310
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2364697
[2-[4-(Diethylamino)anilino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate;sulfuric acid
CID 2356440
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2350075
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 2364967
[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-phenylsulfanylpropanoate
CID 2497333

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 4849450) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is Cc1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is DMUOUKVMCPJTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c1-12-2-7-16(15(19)10-12)21-17(22)11-24-18(23)8-9-25-14-5-3-13(20)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 426.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 4849450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).