N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C28H25Cl2FN4O3S — CID 98059309

About N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98059309) has the molecular formula C28H25Cl2FN4O3S and a molecular weight of 587.50 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 98059309
• Molecular Formula: C28H25Cl2FN4O3S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 586.10
• IUPAC Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2F)cc1
• InChI: InChI=1S/C28H25Cl2FN4O3S/c1-18-8-11-23(12-9-18)39(37,38)34(26-7-5-4-6-25(26)31)17-28(36)33-32-16-21-14-19(2)35(20(21)3)27-15-22(29)10-13-24(27)30/h4-16H,17H2,1-3H3,(H,33,36)/b32-16-
• InChIKey: FKDQKCNSGYDYMG-ZMGVVAQMSA-N
• XLogP: 6.19
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	6.19
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 N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98059309) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2F)cc1.

What is the InChIKey of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is FKDQKCNSGYDYMG-ZMGVVAQMSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3S/c1-18-8-11-23(12-9-18)39(37,38)34(26-7-5-4-6-25(26)31)17-28(36)33-32-16-21-14-19(2)35(20(21)3)27-15-22(29)10-13-24(27)30/h4-16H,17H2,1-3H3,(H,33,36)/b32-16-.

What are the key properties of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 587.50 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98059309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).