2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C23H26Cl2N4O5S — CID 69318359

About 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69318359) has the molecular formula C23H26Cl2N4O5S and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69318359
• Molecular Formula: C23H26Cl2N4O5S
• Molecular Weight: 541.46 g/mol
• Exact Mass: 540.10
• IUPAC Name: 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: CN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H26Cl2N4O5S/c1-28(14-16-7-9-17(10-8-16)22-27-12-13-29(22)23(31)32)20(30)6-3-11-26-15-35(33,34)19-5-2-4-18(24)21(19)25/h2,4-5,7-10,26H,3,6,11-15H2,1H3,(H,31,32)
• InChIKey: KSYUIMXHLQXFPK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69318359) is 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is CN(Cc1ccc(C2=NCCN2C(=O)O)cc1)C(=O)CCCNCS(=O)(=O)c1cccc(Cl)c1Cl.

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

The InChIKey is KSYUIMXHLQXFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O5S/c1-28(14-16-7-9-17(10-8-16)22-27-12-13-29(22)23(31)32)20(30)6-3-11-26-15-35(33,34)19-5-2-4-18(24)21(19)25/h2,4-5,7-10,26H,3,6,11-15H2,1H3,(H,31,32).

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

2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 541.46 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69318359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).