2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C20H22FN4O3S+ — CID 8688135

IUPAC2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C[NH+]3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c1
InChIInChI=1S/C20H21FN4O3S/c1-15-3-2-4-16(13-15)20-23-22-19(28-20)14-24-9-11-25(12-10-24)29(26,27)18-7-5-17(21)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyBXZLJJGGKDOODK-UHFFFAOYSA-O
MW417.49 g/mol
LogP1.27
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8688135) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID8688135
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C[NH+]3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c1
InChIInChI=1S/C20H21FN4O3S/c1-15-3-2-4-16(13-15)20-23-22-19(28-20)14-24-9-11-25(12-10-24)29(26,27)18-7-5-17(21)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyBXZLJJGGKDOODK-UHFFFAOYSA-O
XLogP1.27
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78818485
2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
CID 8819214
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-(4-fluorophenyl)sulfonyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-2-carboxamide
CID 16854859
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 8966508
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
4-methyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319458
2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 53098039
2-(4-methylphenyl)-5-(3-thiomorpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098100
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 8688135) is 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(C[NH+]3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is BXZLJJGGKDOODK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-3-2-4-16(13-15)20-23-22-19(28-20)14-24-9-11-25(12-10-24)29(26,27)18-7-5-17(21)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 417.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8688135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).