N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

C27H30N4O6S — CID 126373806

About N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (PubChem CID 126373806) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• PubChem CID: 126373806
• Molecular Formula: C27H30N4O6S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H30N4O6S/c1-18-6-8-22(9-7-18)16-30(38(35,36)27-20(3)12-19(2)13-21(27)4)17-26(32)29-28-15-23-10-11-25(37-5)24(14-23)31(33)34/h6-15H,16-17H2,1-5H3,(H,29,32)/b28-15+
• InChIKey: GCSSKZKLMURKKT-RWPZCVJISA-N
• XLogP: 4.18
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide (CID 126373806) is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is COc1ccc(/C=N/NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1[N+](=O)[O-].

What is the InChIKey of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

The InChIKey is GCSSKZKLMURKKT-RWPZCVJISA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-18-6-8-22(9-7-18)16-30(38(35,36)27-20(3)12-19(2)13-21(27)4)17-26(32)29-28-15-23-10-11-25(37-5)24(14-23)31(33)34/h6-15H,16-17H2,1-5H3,(H,29,32)/b28-15+.

What are the key properties of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide?

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide has a molecular weight of 538.63 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 126373806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).