2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H37Cl2N3O5S — CID 133174036

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133174036) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133174036
• Molecular Formula: C31H37Cl2N3O5S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 633.18
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C31H37Cl2N3O5S/c1-5-41-26-14-12-25(13-15-26)36(42(4,39)40)21-30(37)35(20-24-11-16-27(32)28(33)17-24)29(31(38)34-19-22(2)3)18-23-9-7-6-8-10-23/h6-17,22,29H,5,18-21H2,1-4H3,(H,34,38)
• InChIKey: YFIMNKVIOGMVLK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133174036) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is YFIMNKVIOGMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-5-41-26-14-12-25(13-15-26)36(42(4,39)40)21-30(37)35(20-24-11-16-27(32)28(33)17-24)29(31(38)34-19-22(2)3)18-23-9-7-6-8-10-23/h6-17,22,29H,5,18-21H2,1-4H3,(H,34,38).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 634.63 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133174036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).