N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C25H24Cl2N4O5S — CID 126377097

About N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 126377097) has the molecular formula C25H24Cl2N4O5S and a molecular weight of 563.46 g/mol. Its IUPAC name is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 126377097
• Molecular Formula: C25H24Cl2N4O5S
• Molecular Weight: 563.46 g/mol
• Exact Mass: 562.08
• IUPAC Name: N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)Cc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C25H24Cl2N4O5S/c1-16-10-17(2)25(18(3)11-16)37(35,36)30(14-19-4-6-21(26)7-5-19)15-24(32)29-28-13-20-12-22(31(33)34)8-9-23(20)27/h4-13H,14-15H2,1-3H3,(H,29,32)/b28-13+
• InChIKey: MBAKPRCFUZHSMH-XODNFHPESA-N
• XLogP: 5.17
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 126377097) is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)Cc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The InChIKey is MBAKPRCFUZHSMH-XODNFHPESA-N. The full InChI is InChI=1S/C25H24Cl2N4O5S/c1-16-10-17(2)25(18(3)11-16)37(35,36)30(14-19-4-6-21(26)7-5-19)15-24(32)29-28-13-20-12-22(31(33)34)8-9-23(20)27/h4-13H,14-15H2,1-3H3,(H,29,32)/b28-13+.

What are the key properties of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 563.46 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 126377097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).