2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C24H30Cl3N3O5S — CID 132745262

About 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132745262) has the molecular formula C24H30Cl3N3O5S and a molecular weight of 578.95 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132745262
• Molecular Formula: C24H30Cl3N3O5S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H30Cl3N3O5S/c1-6-21(24(32)28-15(2)3)29(13-16-8-7-9-17(10-16)35-4)23(31)14-30(36(5,33)34)22-12-19(26)18(25)11-20(22)27/h7-12,15,21H,6,13-14H2,1-5H3,(H,28,32)
• InChIKey: WDXKPJXFNIVEGB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132745262) is 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is WDXKPJXFNIVEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O5S/c1-6-21(24(32)28-15(2)3)29(13-16-8-7-9-17(10-16)35-4)23(31)14-30(36(5,33)34)22-12-19(26)18(25)11-20(22)27/h7-12,15,21H,6,13-14H2,1-5H3,(H,28,32).

What are the key properties of 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?

2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 578.95 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132745262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).