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

C36H38Cl3N3O4S — CID 133174012

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

2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133174012) has the molecular formula C36H38Cl3N3O4S and a molecular weight of 715.14 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133174012
• Molecular Formula: C36H38Cl3N3O4S
• Molecular Weight: 715.14 g/mol
• Exact Mass: 713.16
• IUPAC Name: 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)cc2C)cc1
• InChI: InChI=1S/C36H38Cl3N3O4S/c1-24(2)21-40-36(44)34(20-27-8-6-5-7-9-27)41(22-28-12-16-31(38)32(39)19-28)35(43)23-42(33-17-13-29(37)18-26(33)4)47(45,46)30-14-10-25(3)11-15-30/h5-19,24,34H,20-23H2,1-4H3,(H,40,44)
• InChIKey: LJLRIXNERPTOPB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.14
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133174012) is 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)cc2C)cc1.

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

The InChIKey is LJLRIXNERPTOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl3N3O4S/c1-24(2)21-40-36(44)34(20-27-8-6-5-7-9-27)41(22-28-12-16-31(38)32(39)19-28)35(43)23-42(33-17-13-29(37)18-26(33)4)47(45,46)30-14-10-25(3)11-15-30/h5-19,24,34H,20-23H2,1-4H3,(H,40,44).

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

2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 715.14 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133174012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).