5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one

C23H24N2O4S — CID 58043589

IUPAC5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21,27H,14H2,1-3H3/b24-22+/t21-/m0/s1
InChIKeySGXIOZDYSOPIFE-WZFMIUBLSA-N
MW424.52 g/mol
LogP3.50
Rot. Bonds6

About 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one

5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043589) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043589
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21,27H,14H2,1-3H3/b24-22+/t21-/m0/s1
InChIKeySGXIOZDYSOPIFE-WZFMIUBLSA-N
XLogP3.50
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one (CID 58043589) is 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one is Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is SGXIOZDYSOPIFE-WZFMIUBLSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21,27H,14H2,1-3H3/b24-22+/t21-/m0/s1.
What are the key properties of 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 424.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).