2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H17IN4O6S — CID 126031329

About 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126031329) has the molecular formula C20H17IN4O6S and a molecular weight of 568.35 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 126031329
• Molecular Formula: C20H17IN4O6S
• Molecular Weight: 568.35 g/mol
• Exact Mass: 567.99
• IUPAC Name: 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(I)cc1
• InChI: InChI=1S/C20H17IN4O6S/c1-32(29,30)24(16-8-4-15(21)5-9-16)13-20(26)23-22-12-18-10-11-19(31-18)14-2-6-17(7-3-14)25(27)28/h2-12H,13H2,1H3,(H,23,26)/b22-12-
• InChIKey: NSFDYHJJCWDPNK-UUYOSTAYSA-N
• XLogP: 3.38
• TPSA: 135.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126031329) is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(I)cc1.

What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is NSFDYHJJCWDPNK-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17IN4O6S/c1-32(29,30)24(16-8-4-15(21)5-9-16)13-20(26)23-22-12-18-10-11-19(31-18)14-2-6-17(7-3-14)25(27)28/h2-12H,13H2,1H3,(H,23,26)/b22-12-.

What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide?

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 568.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).