N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H28Cl5N3O4S — CID 132755463

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132755463) has the molecular formula C24H28Cl5N3O4S and a molecular weight of 631.84 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132755463
• Molecular Formula: C24H28Cl5N3O4S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 629.02
• IUPAC Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C24H28Cl5N3O4S/c1-6-20(23(34)30-24(2,3)4)31(12-14-7-8-15(25)16(26)9-14)22(33)13-32(37(5,35)36)21-11-18(28)17(27)10-19(21)29/h7-11,20H,6,12-13H2,1-5H3,(H,30,34)
• InChIKey: IEYUUPDZUQSCGO-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	6.44
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 N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132755463) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is IEYUUPDZUQSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl5N3O4S/c1-6-20(23(34)30-24(2,3)4)31(12-14-7-8-15(25)16(26)9-14)22(33)13-32(37(5,35)36)21-11-18(28)17(27)10-19(21)29/h7-11,20H,6,12-13H2,1-5H3,(H,30,34).

What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 631.84 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132755463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).