2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

C26H28N4O7S — CID 43879345

About 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 43879345) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
• PubChem CID: 43879345
• Molecular Formula: C26H28N4O7S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.17
• IUPAC Name: 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C/c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C26H28N4O7S/c1-18(2)20-11-9-19(10-12-20)16-27-28-26(31)17-29(22-14-13-21(36-3)15-24(22)37-4)38(34,35)25-8-6-5-7-23(25)30(32)33/h5-16,18H,17H2,1-4H3,(H,28,31)/b27-16+
• InChIKey: VOSLPTKRGJEZIU-JVWAILMASA-N
• XLogP: 4.08
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 43879345) is 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C/c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?

The InChIKey is VOSLPTKRGJEZIU-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-18(2)20-11-9-19(10-12-20)16-27-28-26(31)17-29(22-14-13-21(36-3)15-24(22)37-4)38(34,35)25-8-6-5-7-23(25)30(32)33/h5-16,18H,17H2,1-4H3,(H,28,31)/b27-16+.

What are the key properties of 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?

2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 540.60 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 43879345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).