2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide

C25H34FN3O5S — CID 133149680

About 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide (PubChem CID 133149680) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
• PubChem CID: 133149680
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
• SMILES: CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCCCOC)cc1
• InChI: InChI=1S/C25H34FN3O5S/c1-4-28-35(32,33)23-13-8-20(9-14-23)10-15-24(30)29(18-21-6-11-22(26)12-7-21)19(2)25(31)27-16-5-17-34-3/h6-9,11-14,19,28H,4-5,10,15-18H2,1-3H3,(H,27,31)
• InChIKey: CGYOWUVTNAQPAC-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide?

The IUPAC name of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide (CID 133149680) is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide.

What is the SMILES notation for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide?

The canonical SMILES for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NCCCOC)cc1.

What is the InChIKey of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide?

The InChIKey is CGYOWUVTNAQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-4-28-35(32,33)23-13-8-20(9-14-23)10-15-24(30)29(18-21-6-11-22(26)12-7-21)19(2)25(31)27-16-5-17-34-3/h6-9,11-14,19,28H,4-5,10,15-18H2,1-3H3,(H,27,31).

What are the key properties of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide?

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide has a molecular weight of 507.63 g/mol, XLogP of 2.63, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 133149680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).