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

C22H25Cl2N3O4S — CID 132679768

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

2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 132679768) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
• PubChem CID: 132679768
• Molecular Formula: C22H25Cl2N3O4S
• Molecular Weight: 498.43 g/mol
• Exact Mass: 497.09
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H25Cl2N3O4S/c1-3-10-25-22(29)15(2)26(12-17-6-7-18(23)11-20(17)24)21(28)14-32-13-16-4-8-19(9-5-16)27(30)31/h4-9,11,15H,3,10,12-14H2,1-2H3,(H,25,29)
• InChIKey: WCYYSNPJBNAXBD-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	5.08
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-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (CID 132679768) is 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.

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

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WCYYSNPJBNAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-3-10-25-22(29)15(2)26(12-17-6-7-18(23)11-20(17)24)21(28)14-32-13-16-4-8-19(9-5-16)27(30)31/h4-9,11,15H,3,10,12-14H2,1-2H3,(H,25,29).

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

2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide has a molecular weight of 498.43 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).