2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C32H36N4O6S — CID 98082994

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98082994) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98082994
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)c2C)cc1
• InChI: InChI=1S/C32H36N4O6S/c1-6-42-28-14-12-27(13-15-28)36-23(2)18-26(24(36)3)20-33-34-32(37)22-35(21-25-10-8-7-9-11-25)43(38,39)29-16-17-30(40-4)31(19-29)41-5/h7-20H,6,21-22H2,1-5H3,(H,34,37)/b33-20+
• InChIKey: VSTYLZRBTMMYOB-FMFFXOCNSA-N
• XLogP: 4.85
• TPSA: 111.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98082994) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)c2C)cc1.

What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is VSTYLZRBTMMYOB-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-6-42-28-14-12-27(13-15-28)36-23(2)18-26(24(36)3)20-33-34-32(37)22-35(21-25-10-8-7-9-11-25)43(38,39)29-16-17-30(40-4)31(19-29)41-5/h7-20H,6,21-22H2,1-5H3,(H,34,37)/b33-20+.

What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 604.73 g/mol, XLogP of 4.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98082994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).