2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide

C20H24FIN2O5S — CID 58259937

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide (PubChem CID 58259937) has the molecular formula C20H24FIN2O5S and a molecular weight of 550.39 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide
• PubChem CID: 58259937
• Molecular Formula: C20H24FIN2O5S
• Molecular Weight: 550.39 g/mol
• Exact Mass: 550.04
• IUPAC Name: 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide
• SMILES: Cn1cc(NS(=O)(=O)CCC2COC(C)(C)O2)c(Cc2ccc(I)cc2F)cc1=O
• InChI: InChI=1S/C20H24FIN2O5S/c1-20(2)28-12-16(29-20)6-7-30(26,27)23-18-11-24(3)19(25)9-14(18)8-13-4-5-15(22)10-17(13)21/h4-5,9-11,16,23H,6-8,12H2,1-3H3
• InChIKey: NYEWWGCQLVZHJM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
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 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide?

The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide (CID 58259937) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide.

What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide?

The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide is Cn1cc(NS(=O)(=O)CCC2COC(C)(C)O2)c(Cc2ccc(I)cc2F)cc1=O.

What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide?

The InChIKey is NYEWWGCQLVZHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FIN2O5S/c1-20(2)28-12-16(29-20)6-7-30(26,27)23-18-11-24(3)19(25)9-14(18)8-13-4-5-15(22)10-17(13)21/h4-5,9-11,16,23H,6-8,12H2,1-3H3.

What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide?

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide has a molecular weight of 550.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 58259937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).