2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide

C28H32N4O5S — CID 124534985

About 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide

2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124534985) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 124534985
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
• SMILES: CCc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H32N4O5S/c1-3-24-11-7-8-12-26(24)32(38(2,35)36)20-27(33)31-30-19-23-13-15-25(16-14-23)37-21-28(34)29-18-17-22-9-5-4-6-10-22/h4-16,19H,3,17-18,20-21H2,1-2H3,(H,29,34)(H,31,33)/b30-19-
• InChIKey: ZPWWAXAEOLDPGG-FSGOGVSDSA-N
• XLogP: 2.90
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide (CID 124534985) is 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide is CCc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1)S(C)(=O)=O.

What is the InChIKey of 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is ZPWWAXAEOLDPGG-FSGOGVSDSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-3-24-11-7-8-12-26(24)32(38(2,35)36)20-27(33)31-30-19-23-13-15-25(16-14-23)37-21-28(34)29-18-17-22-9-5-4-6-10-22/h4-16,19H,3,17-18,20-21H2,1-2H3,(H,29,34)(H,31,33)/b30-19-.

What are the key properties of 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 536.65 g/mol, XLogP of 2.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).