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

C24H28Cl2N4O6S — CID 69315019

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

2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69315019) has the molecular formula C24H28Cl2N4O6S and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69315019
• Molecular Formula: C24H28Cl2N4O6S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.11
• IUPAC Name: 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)CNCCOCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)cc1Cl
• InChI: InChI=1S/C24H28Cl2N4O6S/c1-16-11-21(20(26)12-19(16)25)37(34,35)15-27-8-10-36-14-22(31)29(2)13-17-3-5-18(6-4-17)23-28-7-9-30(23)24(32)33/h3-6,11-12,27H,7-10,13-15H2,1-2H3,(H,32,33)
• InChIKey: AUXLPTJBGHBSJY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	3.04
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-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69315019) is 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is Cc1cc(S(=O)(=O)CNCCOCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)cc1Cl.

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

The InChIKey is AUXLPTJBGHBSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O6S/c1-16-11-21(20(26)12-19(16)25)37(34,35)15-27-8-10-36-14-22(31)29(2)13-17-3-5-18(6-4-17)23-28-7-9-30(23)24(32)33/h3-6,11-12,27H,7-10,13-15H2,1-2H3,(H,32,33).

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

2-[4-[[[2-[2-[(2,4-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 571.48 g/mol, XLogP of 3.04, 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-dichloro-5-methylphenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69315019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).