2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C32H32N4O5S — CID 126035352

About 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126035352) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126035352
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: CCc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H32N4O5S/c1-3-25-11-17-28(18-12-25)36(42(39,40)30-7-5-4-6-8-30)22-31(37)35-33-21-26-13-19-29(20-14-26)41-23-32(38)34-27-15-9-24(2)10-16-27/h4-21H,3,22-23H2,1-2H3,(H,34,38)(H,35,37)/b33-21-
• InChIKey: TYANWGHDUVOSGI-HWIUFGAZSA-N
• XLogP: 4.92
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.92
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-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126035352) is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CCc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is TYANWGHDUVOSGI-HWIUFGAZSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-3-25-11-17-28(18-12-25)36(42(39,40)30-7-5-4-6-8-30)22-31(37)35-33-21-26-13-19-29(20-14-26)41-23-32(38)34-27-15-9-24(2)10-16-27/h4-21H,3,22-23H2,1-2H3,(H,34,38)(H,35,37)/b33-21-.

What are the key properties of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 584.70 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126035352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).