[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H18BrNO3S — CID 7843704

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCSc2ccccc2)c(Br)c1
InChIInChI=1S/C18H18BrNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyNRTGEBMTGZPBHB-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.42
Rot. Bonds7

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

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 7843704) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID7843704
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCSc2ccccc2)c(Br)c1
InChIInChI=1S/C18H18BrNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyNRTGEBMTGZPBHB-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 7843704) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is Cc1ccc(NC(=O)COC(=O)CCSc2ccccc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is NRTGEBMTGZPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 408.32 g/mol, XLogP of 4.42, 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-phenylsulfanylpropanoate is sourced from PubChem (CID 7843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).