2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

C29H35N3O5S — CID 124542853

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (PubChem CID 124542853) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
• PubChem CID: 124542853
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
• SMILES: CCCOc1ccc(/C=N\NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OCC
• InChI: InChI=1S/C29H35N3O5S/c1-5-18-37-27-17-12-23(19-28(27)36-6-2)20-30-31-29(33)21-32(25-15-13-24(14-16-25)22(3)4)38(34,35)26-10-8-7-9-11-26/h7-17,19-20,22H,5-6,18,21H2,1-4H3,(H,31,33)/b30-20-
• InChIKey: FYJWGOMAYKDYBA-COEJQBHMSA-N
• XLogP: 5.34
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide (CID 124542853) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(/C=N\NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OCC.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?

The InChIKey is FYJWGOMAYKDYBA-COEJQBHMSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-18-37-27-17-12-23(19-28(27)36-6-2)20-30-31-29(33)21-32(25-15-13-24(14-16-25)22(3)4)38(34,35)26-10-8-7-9-11-26/h7-17,19-20,22H,5-6,18,21H2,1-4H3,(H,31,33)/b30-20-.

What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide has a molecular weight of 537.68 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124542853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).