2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40ClN3O5S — CID 133146599

About 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146599) has the molecular formula C36H40ClN3O5S and a molecular weight of 662.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133146599
• Molecular Formula: C36H40ClN3O5S
• Molecular Weight: 662.25 g/mol
• Exact Mass: 661.24
• IUPAC Name: 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H40ClN3O5S/c1-5-45-33-19-13-12-18-31(33)40(46(43,44)30-22-20-29(37)21-23-30)26-34(41)39(25-28-16-10-7-11-17-28)32(35(42)38-36(2,3)4)24-27-14-8-6-9-15-27/h6-23,32H,5,24-26H2,1-4H3,(H,38,42)
• InChIKey: QGLDZICYOGBQKJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.25
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146599) is 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is QGLDZICYOGBQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O5S/c1-5-45-33-19-13-12-18-31(33)40(46(43,44)30-22-20-29(37)21-23-30)26-34(41)39(25-28-16-10-7-11-17-28)32(35(42)38-36(2,3)4)24-27-14-8-6-9-15-27/h6-23,32H,5,24-26H2,1-4H3,(H,38,42).

What are the key properties of 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 662.25 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).