2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C₂₃H₂₄Cl₂N₄O₅S — CID 69320656

About 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69320656) has the molecular formula C₂₃H₂₄Cl₂N₄O₅S and a molecular weight of 539.44 g/mol. Its IUPAC name is 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69320656
• Molecular Formula: C₂₃H₂₄Cl₂N₄O₅S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: O=C(C=CCNCS(=O)(=O)c1c(Cl)cccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1
• InChI: InChI=1S/C23H24Cl2N4O5S/c24-19-4-1-5-20(25)21(19)35(33,34)15-26-10-2-3-18(30)14-27-13-16-6-8-17(9-7-16)22-28-11-12-29(22)23(31)32/h1-9,26-27H,10-15H2,(H,31,32)
• InChIKey: JSBZMXZABNWCLU-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69320656) is 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The canonical SMILES for 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is O=C(C=CCNCS(=O)(=O)c1c(Cl)cccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The InChIKey is JSBZMXZABNWCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5S/c24-19-4-1-5-20(25)21(19)35(33,34)15-26-10-2-3-18(30)14-27-13-16-6-8-17(9-7-16)22-28-11-12-29(22)23(31)32/h1-9,26-27H,10-15H2,(H,31,32).

What are the key properties of 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 539.44 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69320656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69320656 — identifiers, structure, computed properties (public domain)

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