[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

C23H18N2O6S — CID 27004602

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N2O6S/c1-32-16-11-12-20(25(29)30)18(13-16)23(28)31-14-21(26)24-19-10-6-5-9-17(19)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeySDEULXCGVYAJAB-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.34
Rot. Bonds8

About [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 27004602) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
PubChem CID27004602
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N2O6S/c1-32-16-11-12-20(25(29)30)18(13-16)23(28)31-14-21(26)24-19-10-6-5-9-17(19)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26)
InChIKeySDEULXCGVYAJAB-UHFFFAOYSA-N
XLogP4.34
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.34
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-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(2-benzoylanilino)-2-oxoethyl] 2-aminobenzoate
CID 5155011
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
[2-(2-benzoylanilino)-2-oxoethyl] 2-bromobenzoate
CID 4664729
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-benzoylanilino)-2-oxoethyl] 4-methylbenzoate
CID 7695978
[2-(2-benzoylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 4989481
[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005286
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (CID 27004602) is [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is CSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is SDEULXCGVYAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-32-16-11-12-20(25(29)30)18(13-16)23(28)31-14-21(26)24-19-10-6-5-9-17(19)22(27)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 450.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 27004602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).