1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

C19H23FIN3O5S — CID 46916360

About 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 46916360) has the molecular formula C19H23FIN3O5S and a molecular weight of 551.38 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
• PubChem CID: 46916360
• Molecular Formula: C19H23FIN3O5S
• Molecular Weight: 551.38 g/mol
• Exact Mass: 551.04
• IUPAC Name: 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
• SMILES: Cc1cc(NS(=O)(=O)C2(C[C@H](O)CO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
• InChI: InChI=1S/C19H23FIN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(21)8-14(15)20/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: WVSQVXBSOUSZRY-ZDUSSCGKSA-N
• XLogP: 2.20
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.38
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 46916360) is 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(C[C@H](O)CO)CC2)c(Nc2ccc(I)cc2F)n(C)c1=O.

What is the InChIKey of 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?

The InChIKey is WVSQVXBSOUSZRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23FIN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(21)8-14(15)20/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m0/s1.

What are the key properties of 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?

1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 551.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).