N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

C19H20F3IN2O5S — CID 140618193

About N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 140618193) has the molecular formula C19H20F3IN2O5S and a molecular weight of 572.34 g/mol. Its IUPAC name is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
• PubChem CID: 140618193
• Molecular Formula: C19H20F3IN2O5S
• Molecular Weight: 572.34 g/mol
• Exact Mass: 572.01
• IUPAC Name: N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
• SMILES: COc1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C19H20F3IN2O5S/c1-30-15-7-14(25-31(28,29)19(4-5-19)8-11(27)9-26)18(17(22)16(15)21)24-13-3-2-10(23)6-12(13)20/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
• InChIKey: ASMQDKMBQBNRMI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.34
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
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 N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?

The IUPAC name of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 140618193) is N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.

What is the SMILES notation for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?

The canonical SMILES for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is COc1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?

The InChIKey is ASMQDKMBQBNRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3IN2O5S/c1-30-15-7-14(25-31(28,29)19(4-5-19)8-11(27)9-26)18(17(22)16(15)21)24-13-3-2-10(23)6-12(13)20/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3.

What are the key properties of N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide?

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 572.34 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-methoxyphenyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 140618193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).