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

C19H21N4O3S+ — CID 8743178

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C19H20N4O3S/c24-27(25,17-9-5-2-6-10-17)23-13-11-22(12-14-23)15-18-20-21-19(26-18)16-7-3-1-4-8-16/h1-10H,11-15H2/p+1
InChIKeyPRANAEPYMRURQL-UHFFFAOYSA-O
MW385.47 g/mol
LogP0.83
Rot. Bonds5

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

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 8743178) has the molecular formula C19H21N4O3S+ and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID8743178
Molecular FormulaC19H21N4O3S+
Molecular Weight385.47 g/mol
Exact Mass385.13
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1
InChIInChI=1S/C19H20N4O3S/c24-27(25,17-9-5-2-6-10-17)23-13-11-22(12-14-23)15-18-20-21-19(26-18)16-7-3-1-4-8-16/h1-10H,11-15H2/p+1
InChIKeyPRANAEPYMRURQL-UHFFFAOYSA-O
XLogP0.83
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
2-(benzenesulfonylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 42632398
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
2-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658604
2-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8582628
2-phenyl-5-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2079865
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 8966508
2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
CID 8819214
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463592
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 8743178) is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is O=S(=O)(c1ccccc1)N1CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is PRANAEPYMRURQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3S/c24-27(25,17-9-5-2-6-10-17)23-13-11-22(12-14-23)15-18-20-21-19(26-18)16-7-3-1-4-8-16/h1-10H,11-15H2/p+1.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 385.47 g/mol, XLogP of 0.83, 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-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 8743178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).