4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C31H39N3O4S — CID 132626850

About 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132626850) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 132626850
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1
• InChI: InChI=1S/C31H39N3O4S/c1-5-25-16-18-28(19-17-25)34(39(4,37)38)20-10-15-30(35)33(23-27-14-9-11-24(2)21-27)29(31(36)32-3)22-26-12-7-6-8-13-26/h6-9,11-14,16-19,21,29H,5,10,15,20,22-23H2,1-4H3,(H,32,36)
• InChIKey: PEELLEKPVIJQHY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 132626850) is 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC)S(C)(=O)=O)cc1.

What is the InChIKey of 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is PEELLEKPVIJQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-5-25-16-18-28(19-17-25)34(39(4,37)38)20-10-15-30(35)33(23-27-14-9-11-24(2)21-27)29(31(36)32-3)22-26-12-7-6-8-13-26/h6-9,11-14,16-19,21,29H,5,10,15,20,22-23H2,1-4H3,(H,32,36).

What are the key properties of 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132626850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).