1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol

C20H18BrClFN3O3S — CID 122594553

IUPAC1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC(O)CC1
InChIInChI=1S/C20H18BrClFN3O3S/c21-15-3-1-12(9-17(15)23)18-11-24-20(25-18)13-2-4-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11,14,27H,5-8H2,(H,24,25)
InChIKeyIDBQFSQFNBYIMF-UHFFFAOYSA-N
MW514.80 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol

1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol (PubChem CID 122594553) has the molecular formula C20H18BrClFN3O3S and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
PubChem CID122594553
Molecular FormulaC20H18BrClFN3O3S
Molecular Weight514.80 g/mol
Exact Mass512.99
IUPAC Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
SMILESO=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC(O)CC1
InChIInChI=1S/C20H18BrClFN3O3S/c21-15-3-1-12(9-17(15)23)18-11-24-20(25-18)13-2-4-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11,14,27H,5-8H2,(H,24,25)
InChIKeyIDBQFSQFNBYIMF-UHFFFAOYSA-N
XLogP4.44
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.80
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol?
The IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol (CID 122594553) is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol?
The canonical SMILES for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol is O=S(=O)(c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl)N1CCC(O)CC1.
What is the InChIKey of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol?
The InChIKey is IDBQFSQFNBYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN3O3S/c21-15-3-1-12(9-17(15)23)18-11-24-20(25-18)13-2-4-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11,14,27H,5-8H2,(H,24,25).
What are the key properties of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol?
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol has a molecular weight of 514.80 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol is sourced from PubChem (CID 122594553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).