N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

C28H27FN4O4S — CID 98060110

About N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (PubChem CID 98060110) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
• PubChem CID: 98060110
• Molecular Formula: C28H27FN4O4S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C28H27FN4O4S/c1-20-17-22(21(2)33(20)25-11-9-23(29)10-12-25)18-30-31-28(34)19-32(38(3,35)36)24-13-15-27(16-14-24)37-26-7-5-4-6-8-26/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
• InChIKey: RIASHYIKDWCFMJ-YKQZZPSBSA-N
• XLogP: 4.94
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.94
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 N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide (CID 98060110) is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide?

The InChIKey is RIASHYIKDWCFMJ-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-20-17-22(21(2)33(20)25-11-9-23(29)10-12-25)18-30-31-28(34)19-32(38(3,35)36)24-13-15-27(16-14-24)37-26-7-5-4-6-8-26/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-.

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

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 534.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 98060110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).