2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

C25H27F3N4O3S — CID 92649442

About 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide

2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 92649442) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 92649442
• Molecular Formula: C25H27F3N4O3S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.18
• IUPAC Name: 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cccc(C)c1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2C(F)(F)F)c1C)S(C)(=O)=O
• InChI: InChI=1S/C25H27F3N4O3S/c1-16-9-8-10-17(2)24(16)31(36(5,34)35)15-23(33)30-29-14-20-13-18(3)32(19(20)4)22-12-7-6-11-21(22)25(26,27)28/h6-14H,15H2,1-5H3,(H,30,33)/b29-14-
• InChIKey: NYARYQZNTNFWBP-NUJZUDFISA-N
• XLogP: 4.65
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide (CID 92649442) is 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1cccc(C)c1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2C(F)(F)F)c1C)S(C)(=O)=O.

What is the InChIKey of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is NYARYQZNTNFWBP-NUJZUDFISA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-16-9-8-10-17(2)24(16)31(36(5,34)35)15-23(33)30-29-14-20-13-18(3)32(19(20)4)22-12-7-6-11-21(22)25(26,27)28/h6-14H,15H2,1-5H3,(H,30,33)/b29-14-.

What are the key properties of 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide?

2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 520.58 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 92649442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).