2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C25H29ClN4O4S — CID 126189697

About 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126189697) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126189697
• Molecular Formula: C25H29ClN4O4S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N/N=C\c1cc(C)n(-c2c(C)cccc2C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C25H29ClN4O4S/c1-16-8-7-9-17(2)25(16)30-18(3)12-20(19(30)4)14-27-28-24(31)15-29(35(6,32)33)22-13-21(26)10-11-23(22)34-5/h7-14H,15H2,1-6H3,(H,28,31)/b27-14-
• InChIKey: COIYMNBBXZTXJF-VYYCAZPPSA-N
• XLogP: 4.29
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126189697) is 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(Cl)cc1N(CC(=O)N/N=C\c1cc(C)n(-c2c(C)cccc2C)c1C)S(C)(=O)=O.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is COIYMNBBXZTXJF-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-16-8-7-9-17(2)25(16)30-18(3)12-20(19(30)4)14-27-28-24(31)15-29(35(6,32)33)22-13-21(26)10-11-23(22)34-5/h7-14H,15H2,1-6H3,(H,28,31)/b27-14-.

What are the key properties of 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 517.05 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126189697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).