[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

C25H22N2O6S — CID 5239702

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-5-9-21(10-6-17)34-22-11-7-19(8-12-22)26-24(29)13-14-25(30)33-16-23(28)18-3-2-4-20(15-18)27(31)32/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyHQWCJMNCRFFBKX-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.20
Rot. Bonds10

About [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (PubChem CID 5239702) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
PubChem CID5239702
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-5-9-21(10-6-17)34-22-11-7-19(8-12-22)26-24(29)13-14-25(30)33-16-23(28)18-3-2-4-20(15-18)27(31)32/h2-12,15H,13-14,16H2,1H3,(H,26,29)
InChIKeyHQWCJMNCRFFBKX-UHFFFAOYSA-N
XLogP5.20
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638810
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3850666
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5165023
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-chloro-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645357

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (CID 5239702) is [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is Cc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The InChIKey is HQWCJMNCRFFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-17-5-9-21(10-6-17)34-22-11-7-19(8-12-22)26-24(29)13-14-25(30)33-16-23(28)18-3-2-4-20(15-18)27(31)32/h2-12,15H,13-14,16H2,1H3,(H,26,29).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate has a molecular weight of 478.53 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 5239702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).