N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H33Cl2N3O5S — CID 132740635

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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132740635) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 132740635
• Molecular Formula: C25H33Cl2N3O5S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.15
• IUPAC Name: N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O5S/c1-5-7-14-28-25(32)18(3)29(16-19-8-9-20(26)15-23(19)27)24(31)17-30(36(4,33)34)21-10-12-22(13-11-21)35-6-2/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,32)
• InChIKey: IWGXZLHGXZXQLP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132740635) is N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide.

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

The canonical SMILES for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O.

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

The InChIKey is IWGXZLHGXZXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-5-7-14-28-25(32)18(3)29(16-19-8-9-20(26)15-23(19)27)24(31)17-30(36(4,33)34)21-10-12-22(13-11-21)35-6-2/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,32).

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

N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132740635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).