2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H30Cl3N3O4S — CID 132741245

About 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132741245) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132741245
• Molecular Formula: C24H30Cl3N3O4S
• Molecular Weight: 562.95 g/mol
• Exact Mass: 561.10
• IUPAC Name: 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1ccccc1CN(C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C
• InChI: InChI=1S/C24H30Cl3N3O4S/c1-15(2)12-28-24(32)17(4)29(13-18-9-7-6-8-16(18)3)23(31)14-30(35(5,33)34)22-11-20(26)19(25)10-21(22)27/h6-11,15,17H,12-14H2,1-5H3,(H,28,32)
• InChIKey: KECXVWLBVPFKIV-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	4.91
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-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132741245) is 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CN(C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)C(C)C(=O)NCC(C)C.

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

The InChIKey is KECXVWLBVPFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-15(2)12-28-24(32)17(4)29(13-18-9-7-6-8-16(18)3)23(31)14-30(35(5,33)34)22-11-20(26)19(25)10-21(22)27/h6-11,15,17H,12-14H2,1-5H3,(H,28,32).

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

2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 562.95 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132741245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).