2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole

C20H14Br2F4N2O2S2 — CID 87466732

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(-c3ccc(F)c(F)c3)cs2)CC1
InChIInChI=1S/C20H14Br2F4N2O2S2/c21-12-8-15(25)17(22)19(18(12)26)32(29,30)11-3-5-28(6-4-11)20-27-16(9-31-20)10-1-2-13(23)14(24)7-10/h1-2,7-9,11H,3-6H2
InChIKeyXCNJRKOYCBHMLW-UHFFFAOYSA-N
MW614.28 g/mol
LogP6.33
Rot. Bonds4

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole (PubChem CID 87466732) has the molecular formula C20H14Br2F4N2O2S2 and a molecular weight of 614.28 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole
PubChem CID87466732
Molecular FormulaC20H14Br2F4N2O2S2
Molecular Weight614.28 g/mol
Exact Mass611.88
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(-c3ccc(F)c(F)c3)cs2)CC1
InChIInChI=1S/C20H14Br2F4N2O2S2/c21-12-8-15(25)17(22)19(18(12)26)32(29,30)11-3-5-28(6-4-11)20-27-16(9-31-20)10-1-2-13(23)14(24)7-10/h1-2,7-9,11H,3-6H2
InChIKeyXCNJRKOYCBHMLW-UHFFFAOYSA-N
XLogP6.33
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.28
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole (CID 87466732) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole is O=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(-c3ccc(F)c(F)c3)cs2)CC1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole?
The InChIKey is XCNJRKOYCBHMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2F4N2O2S2/c21-12-8-15(25)17(22)19(18(12)26)32(29,30)11-3-5-28(6-4-11)20-27-16(9-31-20)10-1-2-13(23)14(24)7-10/h1-2,7-9,11H,3-6H2.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole has a molecular weight of 614.28 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-4-(3,4-difluorophenyl)-1,3-thiazole is sourced from PubChem (CID 87466732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).