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

C19H20FN4O3S+ — CID 7987136

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C19H19FN4O3S/c20-16-8-6-15(7-9-16)19-22-21-18(27-19)14-23-10-12-24(13-11-23)28(25,26)17-4-2-1-3-5-17/h1-9H,10-14H2/p+1
InChIKeyYEUFXSKMIZVLRW-UHFFFAOYSA-O
MW403.46 g/mol
LogP0.97
Rot. Bonds5

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

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 7987136) has the molecular formula C19H20FN4O3S+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID7987136
Molecular FormulaC19H20FN4O3S+
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C19H19FN4O3S/c20-16-8-6-15(7-9-16)19-22-21-18(27-19)14-23-10-12-24(13-11-23)28(25,26)17-4-2-1-3-5-17/h1-9H,10-14H2/p+1
InChIKeyYEUFXSKMIZVLRW-UHFFFAOYSA-O
XLogP0.97
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 7987136) is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is O=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccc(F)cc3)o2)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is YEUFXSKMIZVLRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O3S/c20-16-8-6-15(7-9-16)19-22-21-18(27-19)14-23-10-12-24(13-11-23)28(25,26)17-4-2-1-3-5-17/h1-9H,10-14H2/p+1.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 403.46 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7987136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).