3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

C19H17BrClN3O3S — CID 45498888

IUPAC3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC(c2nc(-c3ccccc3Br)no2)C1
InChIInChI=1S/C19H17BrClN3O3S/c20-17-6-2-1-5-16(17)18-22-19(27-23-18)13-4-3-11-24(12-13)28(25,26)15-9-7-14(21)8-10-15/h1-2,5-10,13H,3-4,11-12H2
InChIKeyBFWHCIDCGVAEDA-UHFFFAOYSA-N
MW482.79 g/mol
LogP4.72
Rot. Bonds4

About 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole

3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 45498888) has the molecular formula C19H17BrClN3O3S and a molecular weight of 482.79 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
PubChem CID45498888
Molecular FormulaC19H17BrClN3O3S
Molecular Weight482.79 g/mol
Exact Mass480.99
IUPAC Name3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCC(c2nc(-c3ccccc3Br)no2)C1
InChIInChI=1S/C19H17BrClN3O3S/c20-17-6-2-1-5-16(17)18-22-19(27-23-18)13-4-3-11-24(12-13)28(25,26)15-9-7-14(21)8-10-15/h1-2,5-10,13H,3-4,11-12H2
InChIKeyBFWHCIDCGVAEDA-UHFFFAOYSA-N
XLogP4.72
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 92751686
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 50799537
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 45498643
5-[(3S)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 51613793
3-(4-chlorophenyl)-5-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)-1,2,4-oxadiazole
CID 42761070
5-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]-3-(5-methylfuran-2-yl)-1,2,4-oxadiazole
CID 1457530

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole (CID 45498888) is 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(c1ccc(Cl)cc1)N1CCCC(c2nc(-c3ccccc3Br)no2)C1.
What is the InChIKey of 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is BFWHCIDCGVAEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O3S/c20-17-6-2-1-5-16(17)18-22-19(27-23-18)13-4-3-11-24(12-13)28(25,26)15-9-7-14(21)8-10-15/h1-2,5-10,13H,3-4,11-12H2.
What are the key properties of 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole?
3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 482.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 45498888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).