[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate

C24H20BrNO4S — CID 4226196

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H20BrNO4S/c25-18-8-6-17(7-9-18)22(27)16-30-24(29)15-14-23(28)26-19-10-12-21(13-11-19)31-20-4-2-1-3-5-20/h1-13H,14-16H2,(H,26,28)
InChIKeyPHNPVJCTTYTPAG-UHFFFAOYSA-N
MW498.40 g/mol
LogP5.75
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate

[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate (PubChem CID 4226196) has the molecular formula C24H20BrNO4S and a molecular weight of 498.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
PubChem CID4226196
Molecular FormulaC24H20BrNO4S
Molecular Weight498.40 g/mol
Exact Mass497.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C24H20BrNO4S/c25-18-8-6-17(7-9-18)22(27)16-30-24(29)15-14-23(28)26-19-10-12-21(13-11-19)31-20-4-2-1-3-5-20/h1-13H,14-16H2,(H,26,28)
InChIKeyPHNPVJCTTYTPAG-UHFFFAOYSA-N
XLogP5.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829152
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate (CID 4226196) is [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate is O=C(CCC(=O)OCC(=O)c1ccc(Br)cc1)Nc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
The InChIKey is PHNPVJCTTYTPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO4S/c25-18-8-6-17(7-9-18)22(27)16-30-24(29)15-14-23(28)26-19-10-12-21(13-11-19)31-20-4-2-1-3-5-20/h1-13H,14-16H2,(H,26,28).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate has a molecular weight of 498.40 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate is sourced from PubChem (CID 4226196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).