2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C23H26F2N4O6S — CID 69318117

About 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69318117) has the molecular formula C23H26F2N4O6S and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69318117
• Molecular Formula: C23H26F2N4O6S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)COCCNCS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H26F2N4O6S/c1-28(13-16-2-4-17(5-3-16)22-27-8-10-29(22)23(31)32)21(30)14-35-11-9-26-15-36(33,34)20-7-6-18(24)12-19(20)25/h2-7,12,26H,8-11,13-15H2,1H3,(H,31,32)
• InChIKey: XCDWBZBSYAYOTE-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69318117) is 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is CN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)COCCNCS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is XCDWBZBSYAYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O6S/c1-28(13-16-2-4-17(5-3-16)22-27-8-10-29(22)23(31)32)21(30)14-35-11-9-26-15-36(33,34)20-7-6-18(24)12-19(20)25/h2-7,12,26H,8-11,13-15H2,1H3,(H,31,32).

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

2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 524.55 g/mol, XLogP of 1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-[2-[(2,4-difluorophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69318117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).