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

C21H23Cl4N3O4S — CID 132688697

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

2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132688697) has the molecular formula C21H23Cl4N3O4S and a molecular weight of 555.31 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
• PubChem CID: 132688697
• Molecular Formula: C21H23Cl4N3O4S
• Molecular Weight: 555.31 g/mol
• Exact Mass: 553.02
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C21H23Cl4N3O4S/c1-4-26-21(30)13(2)27(11-14-5-7-15(22)8-6-14)20(29)12-28(33(3,31)32)19-10-17(24)16(23)9-18(19)25/h5-10,13H,4,11-12H2,1-3H3,(H,26,30)
• InChIKey: XERQHWDPLMSYEU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.31
LogP ≤ 5	4.62
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-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132688697) is 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

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

The InChIKey is XERQHWDPLMSYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl4N3O4S/c1-4-26-21(30)13(2)27(11-14-5-7-15(22)8-6-14)20(29)12-28(33(3,31)32)19-10-17(24)16(23)9-18(19)25/h5-10,13H,4,11-12H2,1-3H3,(H,26,30).

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

2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 555.31 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132688697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).