[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C18H18BrNO3S — CID 7773353

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO3S/c1-13-2-4-14(5-3-13)11-24-12-18(22)23-10-17(21)20-16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyPZKYZPMBUNZSKZ-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.17
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773353) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773353
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCc1ccc(CSCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO3S/c1-13-2-4-14(5-3-13)11-24-12-18(22)23-10-17(21)20-16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyPZKYZPMBUNZSKZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773366
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773238
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773480
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773370
methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773484
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773126

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773353) is [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is Cc1ccc(CSCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is PZKYZPMBUNZSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-13-2-4-14(5-3-13)11-24-12-18(22)23-10-17(21)20-16-8-6-15(19)7-9-16/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 408.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).