3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid

C18H18F2IN3O5S — CID 66909221

About 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid

3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid (PubChem CID 66909221) has the molecular formula C18H18F2IN3O5S and a molecular weight of 553.33 g/mol. Its IUPAC name is 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
• PubChem CID: 66909221
• Molecular Formula: C18H18F2IN3O5S
• Molecular Weight: 553.33 g/mol
• Exact Mass: 553.00
• IUPAC Name: 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
• SMILES: NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC1CCN(S(=O)(=O)O)C1
• InChI: InChI=1S/C18H18F2IN3O5S/c19-11-5-15(23-14-2-1-12(21)7-13(14)20)17(18(22)25)16(6-11)29-9-10-3-4-24(8-10)30(26,27)28/h1-2,5-7,10,23H,3-4,8-9H2,(H2,22,25)(H,26,27,28)
• InChIKey: VXTLALWYFGKOQJ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid?

The IUPAC name of 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid (CID 66909221) is 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid.

What is the SMILES notation for 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid?

The canonical SMILES for 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC1CCN(S(=O)(=O)O)C1.

What is the InChIKey of 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid?

The InChIKey is VXTLALWYFGKOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2IN3O5S/c19-11-5-15(23-14-2-1-12(21)7-13(14)20)17(18(22)25)16(6-11)29-9-10-3-4-24(8-10)30(26,27)28/h1-2,5-7,10,23H,3-4,8-9H2,(H2,22,25)(H,26,27,28).

What are the key properties of 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid?

3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid has a molecular weight of 553.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid is sourced from PubChem (CID 66909221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).