[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C17H15BrFNO3S — CID 7651165

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrFNO3S/c18-14-3-1-2-4-15(14)20-16(21)11-23-17(22)9-10-24-13-7-5-12(19)6-8-13/h1-8H,9-11H2,(H,20,21)
InChIKeyBATUWUALNPBKRS-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.25
Rot. Bonds7

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

[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7651165) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7651165
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrFNO3S/c18-14-3-1-2-4-15(14)20-16(21)11-23-17(22)9-10-24-13-7-5-12(19)6-8-13/h1-8H,9-11H2,(H,20,21)
InChIKeyBATUWUALNPBKRS-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7651165) is [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(F)cc1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is BATUWUALNPBKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c18-14-3-1-2-4-15(14)20-16(21)11-23-17(22)9-10-24-13-7-5-12(19)6-8-13/h1-8H,9-11H2,(H,20,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 412.28 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7651165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).