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

C23H26Cl4N2O2S — CID 132735262

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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132735262) has the molecular formula C23H26Cl4N2O2S and a molecular weight of 536.35 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• PubChem CID: 132735262
• Molecular Formula: C23H26Cl4N2O2S
• Molecular Weight: 536.35 g/mol
• Exact Mass: 534.05
• IUPAC Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H26Cl4N2O2S/c1-3-4-9-28-23(31)15(2)29(12-16-5-7-18(24)20(26)10-16)22(30)14-32-13-17-6-8-19(25)21(27)11-17/h5-8,10-11,15H,3-4,9,12-14H2,1-2H3,(H,28,31)
• InChIKey: KKOBKZNHKPGVMD-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.35
LogP ≤ 5	6.87
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-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide?

The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132735262) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide.

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

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

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

The InChIKey is KKOBKZNHKPGVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2S/c1-3-4-9-28-23(31)15(2)29(12-16-5-7-18(24)20(26)10-16)22(30)14-32-13-17-6-8-19(25)21(27)11-17/h5-8,10-11,15H,3-4,9,12-14H2,1-2H3,(H,28,31).

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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 536.35 g/mol, XLogP of 6.87, 11 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-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132735262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).