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

C27H30ClN3O5S — CID 126378298

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

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126378298) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 126378298
• Molecular Formula: C27H30ClN3O5S
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(OC)c(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1
• InChI: InChI=1S/C27H30ClN3O5S/c1-18-12-19(2)27(20(3)13-18)37(33,34)31(16-21-6-8-23(28)9-7-21)17-26(32)30-29-15-22-14-24(35-4)10-11-25(22)36-5/h6-15H,16-17H2,1-5H3,(H,30,32)/b29-15+
• InChIKey: YAXSISSLCUBLQI-WKULSOCRSA-N
• XLogP: 4.62
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 126378298) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1.

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

The InChIKey is YAXSISSLCUBLQI-WKULSOCRSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-18-12-19(2)27(20(3)13-18)37(33,34)31(16-21-6-8-23(28)9-7-21)17-26(32)30-29-15-22-14-24(35-4)10-11-25(22)36-5/h6-15H,16-17H2,1-5H3,(H,30,32)/b29-15+.

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

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 544.07 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).