[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate

C25H25NO6S — CID 42981819

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(S(C)(=O)=O)ccc1C)c1ccccc1
InChIInChI=1S/C25H25NO6S/c1-4-31-22-13-9-8-12-21(22)26-24(27)23(18-10-6-5-7-11-18)32-25(28)20-16-19(33(3,29)30)15-14-17(20)2/h5-16,23H,4H2,1-3H3,(H,26,27)
InChIKeyZBPYPAJPHBQICL-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.33
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 42981819) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID42981819
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)c1cc(S(C)(=O)=O)ccc1C)c1ccccc1
InChIInChI=1S/C25H25NO6S/c1-4-31-22-13-9-8-12-21(22)26-24(27)23(18-10-6-5-7-11-18)32-25(28)20-16-19(33(3,29)30)15-14-17(20)2/h5-16,23H,4H2,1-3H3,(H,26,27)
InChIKeyZBPYPAJPHBQICL-UHFFFAOYSA-N
XLogP4.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 55476256
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2390960
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911995
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 41136561
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 5-bromo-2-fluorobenzoate
CID 46797013
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4856117
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3,5-dichlorobenzoate
CID 16568840
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (CID 42981819) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate is CCOc1ccccc1NC(=O)C(OC(=O)c1cc(S(C)(=O)=O)ccc1C)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ZBPYPAJPHBQICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-4-31-22-13-9-8-12-21(22)26-24(27)23(18-10-6-5-7-11-18)32-25(28)20-16-19(33(3,29)30)15-14-17(20)2/h5-16,23H,4H2,1-3H3,(H,26,27).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 467.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 42981819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).