2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C28H26ClFN4O4S — CID 98091672

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98091672) has the molecular formula C28H26ClFN4O4S and a molecular weight of 569.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98091672
• Molecular Formula: C28H26ClFN4O4S
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.13
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3F)c2C)S(=O)(=O)c2ccccc2)cc1Cl
• InChI: InChI=1S/C28H26ClFN4O4S/c1-19-15-21(20(2)34(19)26-12-8-7-11-25(26)30)17-31-32-28(35)18-33(22-13-14-27(38-3)24(29)16-22)39(36,37)23-9-5-4-6-10-23/h4-17H,18H2,1-3H3,(H,32,35)/b31-17-
• InChIKey: FUXNXJVKJLZEIE-LJUMEUDFSA-N
• XLogP: 5.24
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	5.24
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-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98091672) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3F)c2C)S(=O)(=O)c2ccccc2)cc1Cl.

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

The InChIKey is FUXNXJVKJLZEIE-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26ClFN4O4S/c1-19-15-21(20(2)34(19)26-12-8-7-11-25(26)30)17-31-32-28(35)18-33(22-13-14-27(38-3)24(29)16-22)39(36,37)23-9-5-4-6-10-23/h4-17H,18H2,1-3H3,(H,32,35)/b31-17-.

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 569.06 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98091672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).