2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

C24H22Cl2N4O6S — CID 126375515

About 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 126375515) has the molecular formula C24H22Cl2N4O6S and a molecular weight of 565.44 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 126375515
• Molecular Formula: C24H22Cl2N4O6S
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.06
• IUPAC Name: 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
• SMILES: COc1ccc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H22Cl2N4O6S/c1-36-22-10-7-18(13-21(22)30(32)33)15-27-28-24(31)16-29(12-11-17-5-3-2-4-6-17)37(34,35)23-14-19(25)8-9-20(23)26/h2-10,13-15H,11-12,16H2,1H3,(H,28,31)/b27-15-
• InChIKey: CTHAQXPURFPTJJ-DICXZTSXSA-N
• XLogP: 4.29
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.44
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (CID 126375515) is 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1[N+](=O)[O-].

What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

The InChIKey is CTHAQXPURFPTJJ-DICXZTSXSA-N. The full InChI is InChI=1S/C24H22Cl2N4O6S/c1-36-22-10-7-18(13-21(22)30(32)33)15-27-28-24(31)16-29(12-11-17-5-3-2-4-6-17)37(34,35)23-14-19(25)8-9-20(23)26/h2-10,13-15H,11-12,16H2,1H3,(H,28,31)/b27-15-.

What are the key properties of 2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?

2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 565.44 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-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126375515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).