2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C25H34ClN3O4S — CID 133204989

About 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133204989) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 133204989
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H34ClN3O4S/c1-6-20-10-12-23(13-11-20)29(34(5,32)33)17-24(30)28(16-21-8-7-9-22(26)14-21)19(4)25(31)27-15-18(2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H,27,31)
• InChIKey: VKDXEYIJOOXDAD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133204989) is 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is VKDXEYIJOOXDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-6-20-10-12-23(13-11-20)29(34(5,32)33)17-24(30)28(16-21-8-7-9-22(26)14-21)19(4)25(31)27-15-18(2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H,27,31).

What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 508.08 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133204989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).