2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C29H35N3O6S — CID 124545753

About 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 124545753) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 124545753
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc(OC)c1OC
• InChI: InChI=1S/C29H35N3O6S/c1-19-8-10-23(11-9-19)17-32(39(34,35)29-21(3)12-20(2)13-22(29)4)18-27(33)31-30-16-24-14-25(36-5)28(38-7)26(15-24)37-6/h8-16H,17-18H2,1-7H3,(H,31,33)/b30-16+
• InChIKey: FWWCZZPVUYGKPJ-OKCVXOCRSA-N
• XLogP: 4.29
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 124545753) is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc(OC)c1OC.

What is the InChIKey of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

The InChIKey is FWWCZZPVUYGKPJ-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-19-8-10-23(11-9-19)17-32(39(34,35)29-21(3)12-20(2)13-22(29)4)18-27(33)31-30-16-24-14-25(36-5)28(38-7)26(15-24)37-6/h8-16H,17-18H2,1-7H3,(H,31,33)/b30-16+.

What are the key properties of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 553.68 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124545753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).