2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H36Cl3N3O4S — CID 133174335

About 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133174335) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133174335
• Molecular Formula: C35H36Cl3N3O4S
• Molecular Weight: 701.12 g/mol
• Exact Mass: 699.15
• IUPAC Name: 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccccc2Cl)cc1
• InChI: InChI=1S/C35H36Cl3N3O4S/c1-24(2)21-39-35(43)33(20-26-10-5-4-6-11-26)40(22-28-29(36)13-9-14-30(28)37)34(42)23-41(32-15-8-7-12-31(32)38)46(44,45)27-18-16-25(3)17-19-27/h4-19,24,33H,20-23H2,1-3H3,(H,39,43)
• InChIKey: YUOWHXPLHIVZQG-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.12
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133174335) is 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccccc2Cl)cc1.

What is the InChIKey of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is YUOWHXPLHIVZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-24(2)21-39-35(43)33(20-26-10-5-4-6-11-26)40(22-28-29(36)13-9-14-30(28)37)34(42)23-41(32-15-8-7-12-31(32)38)46(44,45)27-18-16-25(3)17-19-27/h4-19,24,33H,20-23H2,1-3H3,(H,39,43).

What are the key properties of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133174335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).