methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate

C23H25BrClFN4O4S — CID 122595826

About methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate

methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate (PubChem CID 122595826) has the molecular formula C23H25BrClFN4O4S and a molecular weight of 587.90 g/mol. Its IUPAC name is methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate
• PubChem CID: 122595826
• Molecular Formula: C23H25BrClFN4O4S
• Molecular Weight: 587.90 g/mol
• Exact Mass: 586.05
• IUPAC Name: methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate
• SMILES: COC(=O)NCCCCCCNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
• InChI: InChI=1S/C23H25BrClFN4O4S/c1-34-23(31)27-10-4-2-3-5-11-29-35(32,33)21-13-16(7-9-18(21)25)22-28-14-20(30-22)15-6-8-17(24)19(26)12-15/h6-9,12-14,29H,2-5,10-11H2,1H3,(H,27,31)(H,28,30)
• InChIKey: RLGJJJQYIQIDRB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate?

The IUPAC name of methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate (CID 122595826) is methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate.

What is the SMILES notation for methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate?

The canonical SMILES for methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate is COC(=O)NCCCCCCNS(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.

What is the InChIKey of methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate?

The InChIKey is RLGJJJQYIQIDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClFN4O4S/c1-34-23(31)27-10-4-2-3-5-11-29-35(32,33)21-13-16(7-9-18(21)25)22-28-14-20(30-22)15-6-8-17(24)19(26)12-15/h6-9,12-14,29H,2-5,10-11H2,1H3,(H,27,31)(H,28,30).

What are the key properties of methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate?

methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate has a molecular weight of 587.90 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]hexyl]carbamate is sourced from PubChem (CID 122595826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).