2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H39Cl2N3O5S — CID 133174413

About 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133174413) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133174413
• Molecular Formula: C36H39Cl2N3O5S
• Molecular Weight: 696.70 g/mol
• Exact Mass: 695.20
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H39Cl2N3O5S/c1-25(2)22-39-36(43)34(21-27-9-6-5-7-10-27)40(23-31-32(37)11-8-12-33(31)38)35(42)24-41(28-15-13-26(3)14-16-28)47(44,45)30-19-17-29(46-4)18-20-30/h5-20,25,34H,21-24H2,1-4H3,(H,39,43)
• InChIKey: OQCHHLICFOBYOR-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.70
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133174413) is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is OQCHHLICFOBYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-25(2)22-39-36(43)34(21-27-9-6-5-7-10-27)40(23-31-32(37)11-8-12-33(31)38)35(42)24-41(28-15-13-26(3)14-16-28)47(44,45)30-19-17-29(46-4)18-20-30/h5-20,25,34H,21-24H2,1-4H3,(H,39,43).

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

2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133174413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).