N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide

C24H28Cl4N2O2S — CID 132738539

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 132738539) has the molecular formula C24H28Cl4N2O2S and a molecular weight of 550.38 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
• PubChem CID: 132738539
• Molecular Formula: C24H28Cl4N2O2S
• Molecular Weight: 550.38 g/mol
• Exact Mass: 548.06
• IUPAC Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H28Cl4N2O2S/c1-3-5-10-29-24(32)22(4-2)30(13-16-6-9-19(26)21(28)11-16)23(31)15-33-14-17-7-8-18(25)12-20(17)27/h6-9,11-12,22H,3-5,10,13-15H2,1-2H3,(H,29,32)
• InChIKey: OAUAWQOELRIQEJ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 132738539) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?

The InChIKey is OAUAWQOELRIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl4N2O2S/c1-3-5-10-29-24(32)22(4-2)30(13-16-6-9-19(26)21(28)11-16)23(31)15-33-14-17-7-8-18(25)12-20(17)27/h6-9,11-12,22H,3-5,10,13-15H2,1-2H3,(H,29,32).

What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide?

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 550.38 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 132738539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).