2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C23H26F2N4O6S — CID 69318121

About 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69318121) has the molecular formula C23H26F2N4O6S and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69318121
• Molecular Formula: C23H26F2N4O6S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: O=C(CNCc1ccc(C2=NCCN2C(=O)O)cc1)COCCNCS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H26F2N4O6S/c24-18-5-6-21(20(25)11-18)36(33,34)15-26-8-10-35-14-19(30)13-27-12-16-1-3-17(4-2-16)22-28-7-9-29(22)23(31)32/h1-6,11,26-27H,7-10,12-15H2,(H,31,32)
• InChIKey: WIJXYEQQVWZRBG-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69318121) is 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The canonical SMILES for 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is O=C(CNCc1ccc(C2=NCCN2C(=O)O)cc1)COCCNCS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The InChIKey is WIJXYEQQVWZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O6S/c24-18-5-6-21(20(25)11-18)36(33,34)15-26-8-10-35-14-19(30)13-27-12-16-1-3-17(4-2-16)22-28-7-9-29(22)23(31)32/h1-6,11,26-27H,7-10,12-15H2,(H,31,32).

What are the key properties of 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 524.55 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69318121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).