methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate

C24H23BrClFN4O5S — CID 122595855

About methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate

methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate (PubChem CID 122595855) has the molecular formula C24H23BrClFN4O5S and a molecular weight of 613.89 g/mol. Its IUPAC name is methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate
• PubChem CID: 122595855
• Molecular Formula: C24H23BrClFN4O5S
• Molecular Weight: 613.89 g/mol
• Exact Mass: 612.02
• IUPAC Name: methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)CCCNS(=O)(=O)c2cc(-c3ncc(-c4ccc(Br)c(F)c4)[nH]3)ccc2Cl)CC1
• InChI: InChI=1S/C24H23BrClFN4O5S/c1-36-23(33)24(8-9-24)31-21(32)3-2-10-29-37(34,35)20-12-15(5-7-17(20)26)22-28-13-19(30-22)14-4-6-16(25)18(27)11-14/h4-7,11-13,29H,2-3,8-10H2,1H3,(H,28,30)(H,31,32)
• InChIKey: WBPZOVFISVAONV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 130.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
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 methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate (CID 122595855) is methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)CCCNS(=O)(=O)c2cc(-c3ncc(-c4ccc(Br)c(F)c4)[nH]3)ccc2Cl)CC1.

What is the InChIKey of methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate?

The InChIKey is WBPZOVFISVAONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFN4O5S/c1-36-23(33)24(8-9-24)31-21(32)3-2-10-29-37(34,35)20-12-15(5-7-17(20)26)22-28-13-19(30-22)14-4-6-16(25)18(27)11-14/h4-7,11-13,29H,2-3,8-10H2,1H3,(H,28,30)(H,31,32).

What are the key properties of methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate?

methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate has a molecular weight of 613.89 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]butanoylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 122595855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).