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

C24H28Cl2N4O5S — CID 69316612

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

2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316612) has the molecular formula C24H28Cl2N4O5S and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69316612
• Molecular Formula: C24H28Cl2N4O5S
• Molecular Weight: 555.48 g/mol
• Exact Mass: 554.12
• IUPAC Name: 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: O=C(CCCCNCS(=O)(=O)c1c(Cl)cccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1
• InChI: InChI=1S/C24H28Cl2N4O5S/c25-20-5-3-6-21(26)22(20)36(34,35)16-27-11-2-1-4-19(31)15-28-14-17-7-9-18(10-8-17)23-29-12-13-30(23)24(32)33/h3,5-10,27-28H,1-2,4,11-16H2,(H,32,33)
• InChIKey: NVVRUHSEIAFMRU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316612) is 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

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

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

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

The InChIKey is NVVRUHSEIAFMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O5S/c25-20-5-3-6-21(26)22(20)36(34,35)16-27-11-2-1-4-19(31)15-28-14-17-7-9-18(10-8-17)23-29-12-13-30(23)24(32)33/h3,5-10,27-28H,1-2,4,11-16H2,(H,32,33).

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

2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 555.48 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[(2,6-dichlorophenyl)sulfonylmethylamino]-2-oxohexyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).