N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30Cl3N3O4S — CID 132741322

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132741322) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132741322
• Molecular Formula: C24H30Cl3N3O4S
• Molecular Weight: 562.95 g/mol
• Exact Mass: 561.10
• IUPAC Name: N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl3N3O4S/c1-4-6-13-28-24(32)21(5-2)29(15-17-9-7-8-10-19(17)26)23(31)16-30(35(3,33)34)22-12-11-18(25)14-20(22)27/h7-12,14,21H,4-6,13,15-16H2,1-3H3,(H,28,32)
• InChIKey: IEASVLMXDFKXRR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132741322) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is IEASVLMXDFKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-4-6-13-28-24(32)21(5-2)29(15-17-9-7-8-10-19(17)26)23(31)16-30(35(3,33)34)22-12-11-18(25)14-20(22)27/h7-12,14,21H,4-6,13,15-16H2,1-3H3,(H,28,32).

What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 562.95 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132741322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).