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

C20H16BrClFN3O3S — CID 122594569

IUPAC1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C20H16BrClFN3O3S/c21-15-9-12(2-4-17(15)23)18-11-24-20(25-18)13-1-3-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11H,5-8H2,(H,24,25)
InChIKeyDUZWWGYPPRZILY-UHFFFAOYSA-N
MW512.79 g/mol
LogP4.65
Rot. Bonds4

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

1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one (PubChem CID 122594569) has the molecular formula C20H16BrClFN3O3S and a molecular weight of 512.79 g/mol. Its IUPAC name is 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one
PubChem CID122594569
Molecular FormulaC20H16BrClFN3O3S
Molecular Weight512.79 g/mol
Exact Mass510.98
IUPAC Name1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2cc(-c3ncc(-c4ccc(F)c(Br)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C20H16BrClFN3O3S/c21-15-9-12(2-4-17(15)23)18-11-24-20(25-18)13-1-3-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11H,5-8H2,(H,24,25)
InChIKeyDUZWWGYPPRZILY-UHFFFAOYSA-N
XLogP4.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576
[1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-yl] (2S)-2-aminopropanoate
CID 122594555
(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
CID 122594725
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
(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
5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chloro-N-propan-2-ylbenzenesulfonamide
CID 122596060
4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
CID 122595847
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
(5R)-8-[2-chloro-5-[5-(3-chloro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 130287321
methyl 2-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]acetate
CID 122594655

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one?
The IUPAC name of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one (CID 122594569) is 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one?
The canonical SMILES for 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one is O=C1CCN(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-one?
The InChIKey is DUZWWGYPPRZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFN3O3S/c21-15-9-12(2-4-17(15)23)18-11-24-20(25-18)13-1-3-16(22)19(10-13)30(28,29)26-7-5-14(27)6-8-26/h1-4,9-11H,5-8H2,(H,24,25).
What are the key properties of 1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one?
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-one has a molecular weight of 512.79 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-one is sourced from PubChem (CID 122594569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).