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

C31H34N4O4S — CID 98100291

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98100291) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98100291
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cc(C)ccc3C)c2C)Cc2ccccc2)cc1
• InChI: InChI=1S/C31H34N4O4S/c1-22-11-12-23(2)30(17-22)35-24(3)18-27(25(35)4)19-32-33-31(36)21-34(20-26-9-7-6-8-10-26)40(37,38)29-15-13-28(39-5)14-16-29/h6-19H,20-21H2,1-5H3,(H,33,36)/b32-19+
• InChIKey: NXPYYEGPJBQFEN-BIZUNTBRSA-N
• XLogP: 5.06
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98100291) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cc(C)n(-c3cc(C)ccc3C)c2C)Cc2ccccc2)cc1.

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

The InChIKey is NXPYYEGPJBQFEN-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-22-11-12-23(2)30(17-22)35-24(3)18-27(25(35)4)19-32-33-31(36)21-34(20-26-9-7-6-8-10-26)40(37,38)29-15-13-28(39-5)14-16-29/h6-19H,20-21H2,1-5H3,(H,33,36)/b32-19+.

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 558.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98100291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).