N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C25H25BrClN3O3S — CID 126374062

About N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 126374062) has the molecular formula C25H25BrClN3O3S and a molecular weight of 562.92 g/mol. Its IUPAC name is N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 126374062
• Molecular Formula: C25H25BrClN3O3S
• Molecular Weight: 562.92 g/mol
• Exact Mass: 561.05
• IUPAC Name: N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2Br)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C25H25BrClN3O3S/c1-17-12-18(2)25(19(3)13-17)34(32,33)30(15-20-8-10-22(27)11-9-20)16-24(31)29-28-14-21-6-4-5-7-23(21)26/h4-14H,15-16H2,1-3H3,(H,29,31)/b28-14+
• InChIKey: NHFYWTCWFLZCHJ-CCVNUDIWSA-N
• XLogP: 5.37
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.92
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 126374062) is N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2Br)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The InChIKey is NHFYWTCWFLZCHJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H25BrClN3O3S/c1-17-12-18(2)25(19(3)13-17)34(32,33)30(15-20-8-10-22(27)11-9-20)16-24(31)29-28-14-21-6-4-5-7-23(21)26/h4-14H,15-16H2,1-3H3,(H,29,31)/b28-14+.

What are the key properties of N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 562.92 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-bromophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 126374062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).