2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C37H43N3O5S — CID 132642388

About 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132642388) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• PubChem CID: 132642388
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H43N3O5S/c1-6-22-38-37(42)34(24-30-10-8-7-9-11-30)39(25-31-17-12-27(2)13-18-31)36(41)26-40(33-23-29(4)16-21-35(33)45-5)46(43,44)32-19-14-28(3)15-20-32/h7-21,23,34H,6,22,24-26H2,1-5H3,(H,38,42)
• InChIKey: AGJDYBJKOGMBLW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132642388) is 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

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

The canonical SMILES for 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is AGJDYBJKOGMBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-6-22-38-37(42)34(24-30-10-8-7-9-11-30)39(25-31-17-12-27(2)13-18-31)36(41)26-40(33-23-29(4)16-21-35(33)45-5)46(43,44)32-19-14-28(3)15-20-32/h7-21,23,34H,6,22,24-26H2,1-5H3,(H,38,42).

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

2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 641.83 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132642388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).