4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide

C21H17F2IN4O5S — CID 127041604

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide (PubChem CID 127041604) has the molecular formula C21H17F2IN4O5S and a molecular weight of 602.36 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
• PubChem CID: 127041604
• Molecular Formula: C21H17F2IN4O5S
• Molecular Weight: 602.36 g/mol
• Exact Mass: 601.99
• IUPAC Name: 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide
• SMILES: NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2c(c1)N(S(N)(=O)=O)CCO2
• InChI: InChI=1S/C21H17F2IN4O5S/c22-11-7-16(27-15-3-1-12(24)9-14(15)23)20(21(25)29)19(8-11)33-13-2-4-18-17(10-13)28(5-6-32-18)34(26,30)31/h1-4,7-10,27H,5-6H2,(H2,25,29)(H2,26,30,31)
• InChIKey: ZCFDLWBHRWQWGA-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 136.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.36
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide?

The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide (CID 127041604) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide.

What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide?

The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc2c(c1)N(S(N)(=O)=O)CCO2.

What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide?

The InChIKey is ZCFDLWBHRWQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2IN4O5S/c22-11-7-16(27-15-3-1-12(24)9-14(15)23)20(21(25)29)19(8-11)33-13-2-4-18-17(10-13)28(5-6-32-18)34(26,30)31/h1-4,7-10,27H,5-6H2,(H2,25,29)(H2,26,30,31).

What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide?

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide has a molecular weight of 602.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(4-sulfamoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]benzamide is sourced from PubChem (CID 127041604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).