2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C37H43N3O4S — CID 133152470

About 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152470) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133152470
• Molecular Formula: C37H43N3O4S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.30
• IUPAC Name: 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H43N3O4S/c1-4-6-25-38-37(42)35(26-30-15-9-7-10-16-30)39(27-31-17-11-8-12-18-31)36(41)28-40(34-20-14-13-19-32(34)5-2)45(43,44)33-23-21-29(3)22-24-33/h7-24,35H,4-6,25-28H2,1-3H3,(H,38,42)
• InChIKey: YIZLBJCMHQUXIU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
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-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152470) is 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is YIZLBJCMHQUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-4-6-25-38-37(42)35(26-30-15-9-7-10-16-30)39(27-31-17-11-8-12-18-31)36(41)28-40(34-20-14-13-19-32(34)5-2)45(43,44)33-23-21-29(3)22-24-33/h7-24,35H,4-6,25-28H2,1-3H3,(H,38,42).

What are the key properties of 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).