2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H43N3O5S — CID 133233223

About 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233223) has the molecular formula C37H43N3O5S and a molecular weight of 641.83 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133233223
• Molecular Formula: C37H43N3O5S
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C37H43N3O5S/c1-5-45-33-22-20-32(21-23-33)40(46(43,44)34-14-10-7-11-15-34)27-36(41)39(26-31-18-16-29(4)17-19-31)35(37(42)38-25-28(2)3)24-30-12-8-6-9-13-30/h6-23,28,35H,5,24-27H2,1-4H3,(H,38,42)
• InChIKey: LMSKFMQZOMQZKD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233223) is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is LMSKFMQZOMQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O5S/c1-5-45-33-22-20-32(21-23-33)40(46(43,44)34-14-10-7-11-15-34)27-36(41)39(26-31-18-16-29(4)17-19-31)35(37(42)38-25-28(2)3)24-30-12-8-6-9-13-30/h6-23,28,35H,5,24-27H2,1-4H3,(H,38,42).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 641.83 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).