2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

C25H25ClFN3O6S — CID 43898010

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (PubChem CID 43898010) has the molecular formula C25H25ClFN3O6S and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
• PubChem CID: 43898010
• Molecular Formula: C25H25ClFN3O6S
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.11
• IUPAC Name: 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)NCCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H25ClFN3O6S/c1-17-5-11-21(15-22(17)30(32)33)37(34,35)29(23-14-19(26)8-12-24(23)36-2)16-25(31)28-13-3-4-18-6-9-20(27)10-7-18/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,28,31)
• InChIKey: CESIKJBBDTZZPH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (CID 43898010) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is COc1ccc(Cl)cc1N(CC(=O)NCCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?

The InChIKey is CESIKJBBDTZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O6S/c1-17-5-11-21(15-22(17)30(32)33)37(34,35)29(23-14-19(26)8-12-24(23)36-2)16-25(31)28-13-3-4-18-6-9-20(27)10-7-18/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,28,31).

What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide has a molecular weight of 550.01 g/mol, XLogP of 4.65, 11 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-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 43898010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).