2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C28H26Cl2N4O3S — CID 45374235

About 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 45374235) has the molecular formula C28H26Cl2N4O3S and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 45374235
• Molecular Formula: C28H26Cl2N4O3S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.11
• IUPAC Name: 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H26Cl2N4O3S/c1-20-15-23(21(2)34(20)27-14-13-24(29)16-26(27)30)17-31-32-28(35)19-33(18-22-9-5-3-6-10-22)38(36,37)25-11-7-4-8-12-25/h3-17H,18-19H2,1-2H3,(H,32,35)/b31-17-
• InChIKey: VTEXEYYBTZCBNF-LJUMEUDFSA-N
• XLogP: 5.74
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 45374235) is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is VTEXEYYBTZCBNF-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3S/c1-20-15-23(21(2)34(20)27-14-13-24(29)16-26(27)30)17-31-32-28(35)19-33(18-22-9-5-3-6-10-22)38(36,37)25-11-7-4-8-12-25/h3-17H,18-19H2,1-2H3,(H,32,35)/b31-17-.

What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 569.51 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 45374235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).