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

C37H42ClN3O4S — CID 133171956

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

2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171956) has the molecular formula C37H42ClN3O4S and a molecular weight of 660.28 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133171956
• Molecular Formula: C37H42ClN3O4S
• Molecular Weight: 660.28 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C37H42ClN3O4S/c1-26(2)23-39-37(43)35(22-30-9-7-6-8-10-30)40(24-31-14-16-32(38)17-15-31)36(42)25-41(34-20-13-28(4)21-29(34)5)46(44,45)33-18-11-27(3)12-19-33/h6-21,26,35H,22-25H2,1-5H3,(H,39,43)
• InChIKey: NJVWMROONFJLSO-UHFFFAOYSA-N
• XLogP: 6.87
• 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	660.28
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171956) is 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccc(C)cc2C)cc1.

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

The InChIKey is NJVWMROONFJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O4S/c1-26(2)23-39-37(43)35(22-30-9-7-6-8-10-30)40(24-31-14-16-32(38)17-15-31)36(42)25-41(34-20-13-28(4)21-29(34)5)46(44,45)33-18-11-27(3)12-19-33/h6-21,26,35H,22-25H2,1-5H3,(H,39,43).

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

2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 660.28 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).