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

C24H29ClN4O7S — CID 69321187

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

2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69321187) has the molecular formula C24H29ClN4O7S and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69321187
• Molecular Formula: C24H29ClN4O7S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)CNCCOCC(=O)CNCc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C24H29ClN4O7S/c1-35-20-6-7-22(21(25)12-20)37(33,34)16-26-9-11-36-15-19(30)14-27-13-17-2-4-18(5-3-17)23-28-8-10-29(23)24(31)32/h2-7,12,26-27H,8-11,13-16H2,1H3,(H,31,32)
• InChIKey: LYPLKIDBDJDWFC-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69321187) is 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is COc1ccc(S(=O)(=O)CNCCOCC(=O)CNCc2ccc(C3=NCCN3C(=O)O)cc2)c(Cl)c1.

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

The InChIKey is LYPLKIDBDJDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O7S/c1-35-20-6-7-22(21(25)12-20)37(33,34)16-26-9-11-36-15-19(30)14-27-13-17-2-4-18(5-3-17)23-28-8-10-29(23)24(31)32/h2-7,12,26-27H,8-11,13-16H2,1H3,(H,31,32).

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

2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 553.04 g/mol, XLogP of 1.79, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[2-[(2-chloro-4-methoxyphenyl)sulfonylmethylamino]ethoxy]-2-oxopropyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69321187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).