2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C26H32N4O5S — CID 6280545

About 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 6280545) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 6280545
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H32N4O5S/c1-17-8-9-22(12-18(17)2)30-19(3)13-21(20(30)4)15-27-28-26(31)16-29(36(7,32)33)24-14-23(34-5)10-11-25(24)35-6/h8-15H,16H2,1-7H3,(H,28,31)/b27-15-
• InChIKey: GDXPPCKJOXYYFN-DICXZTSXSA-N
• XLogP: 3.64
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 6280545) is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2cc(C)n(-c3ccc(C)c(C)c3)c2C)S(C)(=O)=O)c1.

What is the InChIKey of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is GDXPPCKJOXYYFN-DICXZTSXSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-17-8-9-22(12-18(17)2)30-19(3)13-21(20(30)4)15-27-28-26(31)16-29(36(7,32)33)24-14-23(34-5)10-11-25(24)35-6/h8-15H,16H2,1-7H3,(H,28,31)/b27-15-.

What are the key properties of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 512.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 6280545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).