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

C32H40FN3O5S — CID 100517004

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

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100517004) has the molecular formula C32H40FN3O5S and a molecular weight of 597.75 g/mol. Its IUPAC name is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100517004
• Molecular Formula: C32H40FN3O5S
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.27
• IUPAC Name: 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C32H40FN3O5S/c1-5-41-30-15-10-9-14-28(30)36(42(4,39)40)21-11-16-31(37)35(23-26-17-19-27(33)20-18-26)29(32(38)34-24(2)3)22-25-12-7-6-8-13-25/h6-10,12-15,17-20,24,29H,5,11,16,21-23H2,1-4H3,(H,34,38)/t29-/m0/s1
• InChIKey: RTYPYXGZHIHSHH-LJAQVGFWSA-N
• XLogP: 4.94
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.94
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-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100517004) is 4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-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-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

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

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

The InChIKey is RTYPYXGZHIHSHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40FN3O5S/c1-5-41-30-15-10-9-14-28(30)36(42(4,39)40)21-11-16-31(37)35(23-26-17-19-27(33)20-18-26)29(32(38)34-24(2)3)22-25-12-7-6-8-13-25/h6-10,12-15,17-20,24,29H,5,11,16,21-23H2,1-4H3,(H,34,38)/t29-/m0/s1.

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

4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 597.75 g/mol, XLogP of 4.94, 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-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100517004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).