2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C23H27Cl2N3O4S — CID 132681913

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

2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 132681913) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
• PubChem CID: 132681913
• Molecular Formula: C23H27Cl2N3O4S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.11
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H27Cl2N3O4S/c1-3-11-26-23(30)21(4-2)27(13-17-7-10-19(24)20(25)12-17)22(29)15-33-14-16-5-8-18(9-6-16)28(31)32/h5-10,12,21H,3-4,11,13-15H2,1-2H3,(H,26,30)
• InChIKey: FDLPRKFNTIJJPB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 132681913) is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FDLPRKFNTIJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-3-11-26-23(30)21(4-2)27(13-17-7-10-19(24)20(25)12-17)22(29)15-33-14-16-5-8-18(9-6-16)28(31)32/h5-10,12,21H,3-4,11,13-15H2,1-2H3,(H,26,30).

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

2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 512.46 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).