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

C₂₃H₂₅ClN₄O₅S — CID 69316543

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

2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316543) has the molecular formula C₂₃H₂₅ClN₄O₅S and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69316543
• Molecular Formula: C₂₃H₂₅ClN₄O₅S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: O=C(C=CCNCS(=O)(=O)c1ccccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1
• InChI: InChI=1S/C23H25ClN4O5S/c24-20-5-1-2-6-21(20)34(32,33)16-25-11-3-4-19(29)15-26-14-17-7-9-18(10-8-17)22-27-12-13-28(22)23(30)31/h1-10,25-26H,11-16H2,(H,30,31)
• InChIKey: ZHDWALQWLWADRR-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	2.32
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-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316543) is 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is O=C(C=CCNCS(=O)(=O)c1ccccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1.

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

The InChIKey is ZHDWALQWLWADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c24-20-5-1-2-6-21(20)34(32,33)16-25-11-3-4-19(29)15-26-14-17-7-9-18(10-8-17)22-27-12-13-28(22)23(30)31/h1-10,25-26H,11-16H2,(H,30,31).

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

2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 505.00 g/mol, XLogP of 2.32, 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-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69316543 — identifiers, structure, computed properties (public domain)

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