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

C26H36FN3O4S — CID 133149701

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

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide (PubChem CID 133149701) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide
• PubChem CID: 133149701
• Molecular Formula: C26H36FN3O4S
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide
• SMILES: CCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
• InChI: InChI=1S/C26H36FN3O4S/c1-4-6-7-18-28-26(32)20(3)30(19-22-8-13-23(27)14-9-22)25(31)17-12-21-10-15-24(16-11-21)35(33,34)29-5-2/h8-11,13-16,20,29H,4-7,12,17-19H2,1-3H3,(H,28,32)
• InChIKey: VLBFSTAMSLRSAX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-pentylpropanamide?

The IUPAC name of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide (CID 133149701) is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide.

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

The canonical SMILES for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide is CCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1.

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

The InChIKey is VLBFSTAMSLRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-4-6-7-18-28-26(32)20(3)30(19-22-8-13-23(27)14-9-22)25(31)17-12-21-10-15-24(16-11-21)35(33,34)29-5-2/h8-11,13-16,20,29H,4-7,12,17-19H2,1-3H3,(H,28,32).

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

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide has a molecular weight of 505.66 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide is sourced from PubChem (CID 133149701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).