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

C22H20BrClFN3O4S — CID 122594572

IUPAC[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C22H20BrClFN3O4S/c1-13(29)32-16-6-8-28(9-7-16)33(30,31)21-11-15(2-4-18(21)24)22-26-12-20(27-22)14-3-5-19(25)17(23)10-14/h2-5,10-12,16H,6-9H2,1H3,(H,26,27)
InChIKeyCJISEMFFANFGNE-UHFFFAOYSA-N
MW556.84 g/mol
LogP5.01
Rot. Bonds5

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

[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate (PubChem CID 122594572) has the molecular formula C22H20BrClFN3O4S and a molecular weight of 556.84 g/mol. Its IUPAC name is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate
PubChem CID122594572
Molecular FormulaC22H20BrClFN3O4S
Molecular Weight556.84 g/mol
Exact Mass555.00
IUPAC Name[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C22H20BrClFN3O4S/c1-13(29)32-16-6-8-28(9-7-16)33(30,31)21-11-15(2-4-18(21)24)22-26-12-20(27-22)14-3-5-19(25)17(23)10-14/h2-5,10-12,16H,6-9H2,1H3,(H,26,27)
InChIKeyCJISEMFFANFGNE-UHFFFAOYSA-N
XLogP5.01
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate?
The IUPAC name of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate (CID 122594572) is [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate.
What is the SMILES notation for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate?
The canonical SMILES for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate is CC(=O)OC1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1.
What is the InChIKey of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate?
The InChIKey is CJISEMFFANFGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN3O4S/c1-13(29)32-16-6-8-28(9-7-16)33(30,31)21-11-15(2-4-18(21)24)22-26-12-20(27-22)14-3-5-19(25)17(23)10-14/h2-5,10-12,16H,6-9H2,1H3,(H,26,27).
What are the key properties of [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate?
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate has a molecular weight of 556.84 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] acetate is sourced from PubChem (CID 122594572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).