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

C23H24ClFN4O5S — CID 69320467

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

2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69320467) has the molecular formula C23H24ClFN4O5S and a molecular weight of 522.99 g/mol. Its IUPAC name is 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69320467
• Molecular Formula: C23H24ClFN4O5S
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.11
• IUPAC Name: 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: O=C(C=CCNCS(=O)(=O)c1ccc(F)cc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1
• InChI: InChI=1S/C23H24ClFN4O5S/c24-20-12-18(25)7-8-21(20)35(33,34)15-26-9-1-2-19(30)14-27-13-16-3-5-17(6-4-16)22-28-10-11-29(22)23(31)32/h1-8,12,26-27H,9-11,13-15H2,(H,31,32)
• InChIKey: QPMDRCBCHIVCSX-UHFFFAOYSA-N
• XLogP: 2.46
• 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	522.99
LogP ≤ 5	2.46
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-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69320467) is 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is O=C(C=CCNCS(=O)(=O)c1ccc(F)cc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1.

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

The InChIKey is QPMDRCBCHIVCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O5S/c24-20-12-18(25)7-8-21(20)35(33,34)15-26-9-1-2-19(30)14-27-13-16-3-5-17(6-4-16)22-28-10-11-29(22)23(31)32/h1-8,12,26-27H,9-11,13-15H2,(H,31,32).

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

2-[4-[[[5-[(2-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 522.99 g/mol, XLogP of 2.46, 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-chloro-4-fluorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69320467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).