2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C37H42ClN3O4S — CID 133231445

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133231445) has the molecular formula C37H42ClN3O4S and a molecular weight of 660.28 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133231445
• Molecular Formula: C37H42ClN3O4S
• Molecular Weight: 660.28 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H42ClN3O4S/c1-4-5-24-39-37(43)35(25-29-12-8-6-9-13-29)40(26-30-16-20-32(38)21-17-30)36(42)27-41(33-22-18-31(19-23-33)28(2)3)46(44,45)34-14-10-7-11-15-34/h6-23,28,35H,4-5,24-27H2,1-3H3,(H,39,43)
• InChIKey: JCLSMWAEVRJXSW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.28
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133231445) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

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

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 660.28 g/mol, XLogP of 7.22, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133231445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).