[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C17H16BrNO3S — CID 2383665

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C17H16BrNO3S/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)10-11-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyFNCQPVSOSUVAHX-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.11
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2383665) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2383665
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br
InChIInChI=1S/C17H16BrNO3S/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)10-11-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
InChIKeyFNCQPVSOSUVAHX-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-3-(phenylthio)propanamide
CID 875277
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527759
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2378827
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(2-fluorophenyl)sulfanylpropanoate
CID 145973333
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 4849450
(2S)-3-(4-bromophenyl)sulfanyl-2-hydroxy-2-methyl-N-phenylpropanamide
CID 164683368
[2-Oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate
CID 2437109

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2383665) is [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is FNCQPVSOSUVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c18-14-8-4-5-9-15(14)19-16(20)12-22-17(21)10-11-23-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 394.29 g/mol, XLogP of 4.11, 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-phenylsulfanylpropanoate is sourced from PubChem (CID 2383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).