4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole

C20H14BrF5N2O2S2 — CID 87466707

IUPAC4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H14BrF5N2O2S2/c21-11-3-1-2-10(8-11)13-9-31-20(27-13)28-6-4-12(5-7-28)32(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h1-3,8-9,12H,4-7H2
InChIKeyQVJPKEKUUWBWKD-UHFFFAOYSA-N
MW553.37 g/mol
LogP5.71
Rot. Bonds4

About 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole

4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87466707) has the molecular formula C20H14BrF5N2O2S2 and a molecular weight of 553.37 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
PubChem CID87466707
Molecular FormulaC20H14BrF5N2O2S2
Molecular Weight553.37 g/mol
Exact Mass551.96
IUPAC Name4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H14BrF5N2O2S2/c21-11-3-1-2-10(8-11)13-9-31-20(27-13)28-6-4-12(5-7-28)32(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h1-3,8-9,12H,4-7H2
InChIKeyQVJPKEKUUWBWKD-UHFFFAOYSA-N
XLogP5.71
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87466707) is 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
The InChIKey is QVJPKEKUUWBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF5N2O2S2/c21-11-3-1-2-10(8-11)13-9-31-20(27-13)28-6-4-12(5-7-28)32(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h1-3,8-9,12H,4-7H2.
What are the key properties of 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole?
4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 553.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87466707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).