2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H41N3O4S — CID 133211974

About 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133211974) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133211974
• Molecular Formula: C36H41N3O4S
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H41N3O4S/c1-27(2)24-37-36(41)34(23-30-11-7-5-8-12-30)38(25-31-13-9-6-10-14-31)35(40)26-39(32-19-15-28(3)16-20-32)44(42,43)33-21-17-29(4)18-22-33/h5-22,27,34H,23-26H2,1-4H3,(H,37,41)
• InChIKey: SVWKZAKOFFOQDY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133211974) is 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is SVWKZAKOFFOQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-27(2)24-37-36(41)34(23-30-11-7-5-8-12-30)38(25-31-13-9-6-10-14-31)35(40)26-39(32-19-15-28(3)16-20-32)44(42,43)33-21-17-29(4)18-22-33/h5-22,27,34H,23-26H2,1-4H3,(H,37,41).

What are the key properties of 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 611.81 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133211974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).