2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

C22H25Cl4N3O4S — CID 132691057

About 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132691057) has the molecular formula C22H25Cl4N3O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
• PubChem CID: 132691057
• Molecular Formula: C22H25Cl4N3O4S
• Molecular Weight: 569.34 g/mol
• Exact Mass: 567.03
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C22H25Cl4N3O4S/c1-4-9-27-22(31)14(2)28(12-15-7-5-6-8-16(15)23)21(30)13-29(34(3,32)33)20-11-18(25)17(24)10-19(20)26/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H,27,31)
• InChIKey: UWNGSEKPZGQHTK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.34
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132691057) is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?

The InChIKey is UWNGSEKPZGQHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl4N3O4S/c1-4-9-27-22(31)14(2)28(12-15-7-5-6-8-16(15)23)21(30)13-29(34(3,32)33)20-11-18(25)17(24)10-19(20)26/h5-8,10-11,14H,4,9,12-13H2,1-3H3,(H,27,31).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide?

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 569.34 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132691057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).