2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C26H28ClN3O5S — CID 137168301

About 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137168301) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 137168301
• Molecular Formula: C26H28ClN3O5S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)ccc1O
• InChI: InChI=1S/C26H28ClN3O5S/c1-17-11-18(2)26(19(3)12-17)36(33,34)30(15-20-5-8-22(27)9-6-20)16-25(32)29-28-14-21-7-10-23(31)24(13-21)35-4/h5-14,31H,15-16H2,1-4H3,(H,29,32)/b28-14+
• InChIKey: IYYJOPYTWGKQBJ-CCVNUDIWSA-N
• XLogP: 4.32
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 137168301) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)ccc1O.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is IYYJOPYTWGKQBJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-17-11-18(2)26(19(3)12-17)36(33,34)30(15-20-5-8-22(27)9-6-20)16-25(32)29-28-14-21-7-10-23(31)24(13-21)35-4/h5-14,31H,15-16H2,1-4H3,(H,29,32)/b28-14+.

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

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 530.05 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137168301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).