2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H42FN3O5S — CID 133172308

About 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172308) has the molecular formula C37H42FN3O5S and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133172308
• Molecular Formula: C37H42FN3O5S
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.28
• IUPAC Name: 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H42FN3O5S/c1-26(2)23-39-37(43)34(22-29-11-7-6-8-12-29)40(24-30-13-9-10-14-32(30)38)36(42)25-41(33-21-28(4)17-20-35(33)46-5)47(44,45)31-18-15-27(3)16-19-31/h6-21,26,34H,22-25H2,1-5H3,(H,39,43)
• InChIKey: QPPLYAJDTJVZAP-UHFFFAOYSA-N
• XLogP: 6.06
• 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	659.82
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172308) is 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NCC(C)C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is QPPLYAJDTJVZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O5S/c1-26(2)23-39-37(43)34(22-29-11-7-6-8-12-29)40(24-30-13-9-10-14-32(30)38)36(42)25-41(33-21-28(4)17-20-35(33)46-5)47(44,45)31-18-15-27(3)16-19-31/h6-21,26,34H,22-25H2,1-5H3,(H,39,43).

What are the key properties of 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 659.82 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).