4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C33H43N3O5S — CID 133192295

About 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133192295) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133192295
• Molecular Formula: C33H43N3O5S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.29
• IUPAC Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C33H43N3O5S/c1-6-41-31-16-11-10-15-29(31)36(42(5,39)40)22-12-17-32(37)35(24-28-20-18-26(4)19-21-28)30(33(38)34-25(2)3)23-27-13-8-7-9-14-27/h7-11,13-16,18-21,25,30H,6,12,17,22-24H2,1-5H3,(H,34,38)
• InChIKey: MKLWPQYAMUNMKC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133192295) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(C)cc1)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is MKLWPQYAMUNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-6-41-31-16-11-10-15-29(31)36(42(5,39)40)22-12-17-32(37)35(24-28-20-18-26(4)19-21-28)30(33(38)34-25(2)3)23-27-13-8-7-9-14-27/h7-11,13-16,18-21,25,30H,6,12,17,22-24H2,1-5H3,(H,34,38).

What are the key properties of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 593.79 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133192295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).