(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol

C22H20BrClFN3O3S — CID 122594575

About (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol

(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol (PubChem CID 122594575) has the molecular formula C22H20BrClFN3O3S and a molecular weight of 540.84 g/mol. Its IUPAC name is (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol.

Molecular Properties

• Compound Name: (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol
• PubChem CID: 122594575
• Molecular Formula: C22H20BrClFN3O3S
• Molecular Weight: 540.84 g/mol
• Exact Mass: 539.01
• IUPAC Name: (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol
• SMILES: O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@@H](O)C[C@H]2C[C@H]2C1
• InChI: InChI=1S/C22H20BrClFN3O3S/c23-17-3-1-12(7-19(17)25)20-9-26-22(27-20)13-2-4-18(24)21(8-13)32(30,31)28-10-15-5-14(15)6-16(29)11-28/h1-4,7-9,14-16,29H,5-6,10-11H2,(H,26,27)/t14-,15+,16+/m1/s1
• InChIKey: YFKLZSQMPYVNBS-PMPSAXMXSA-N
• XLogP: 4.69
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol?

The IUPAC name of (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol (CID 122594575) is (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol.

What is the SMILES notation for (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol?

The canonical SMILES for (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1C[C@@H](O)C[C@H]2C[C@H]2C1.

What is the InChIKey of (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol?

The InChIKey is YFKLZSQMPYVNBS-PMPSAXMXSA-N. The full InChI is InChI=1S/C22H20BrClFN3O3S/c23-17-3-1-12(7-19(17)25)20-9-26-22(27-20)13-2-4-18(24)21(8-13)32(30,31)28-10-15-5-14(15)6-16(29)11-28/h1-4,7-9,14-16,29H,5-6,10-11H2,(H,26,27)/t14-,15+,16+/m1/s1.

What are the key properties of (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol?

(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol has a molecular weight of 540.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol is sourced from PubChem (CID 122594575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).