1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one

C18H20FN6O3S+ — CID 9235038

IUPAC1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one
SMILESO=c1n(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnn1-c1ccccc1
InChIInChI=1S/C18H19FN6O3S/c19-15-6-8-17(9-7-15)29(27,28)23-12-10-22(11-13-23)14-24-18(26)25(21-20-24)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1
InChIKeyQSYAWRCNFVMHRM-UHFFFAOYSA-O
MW419.46 g/mol
LogP-0.88
Rot. Bonds5

About 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one

1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one (PubChem CID 9235038) has the molecular formula C18H20FN6O3S+ and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one
PubChem CID9235038
Molecular FormulaC18H20FN6O3S+
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one
SMILESO=c1n(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnn1-c1ccccc1
InChIInChI=1S/C18H19FN6O3S/c19-15-6-8-17(9-7-15)29(27,28)23-12-10-22(11-13-23)14-24-18(26)25(21-20-24)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1
InChIKeyQSYAWRCNFVMHRM-UHFFFAOYSA-O
XLogP-0.88
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-phenyltriazolo[4,5-d]pyrimidine
CID 26844861
(2S)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688304
1-(1-ethylsulfonylpiperidin-4-yl)-4-phenyltetrazol-5-one
CID 95798444
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4-phenylpiperazine
CID 1333953
2-[4-(4-fluorophenyl)-5-oxotetrazol-1-yl]acetic acid
CID 156506917
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[3-(5-oxo-4-phenyltetrazol-1-yl)propyl]-4-phenyltetrazol-5-one
CID 40598560
1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
CID 8008676
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one (CID 9235038) is 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one is O=c1n(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nnn1-c1ccccc1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one?
The InChIKey is QSYAWRCNFVMHRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19FN6O3S/c19-15-6-8-17(9-7-15)29(27,28)23-12-10-22(11-13-23)14-24-18(26)25(21-20-24)16-4-2-1-3-5-16/h1-9H,10-14H2/p+1.
What are the key properties of 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one?
1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one has a molecular weight of 419.46 g/mol, XLogP of -0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 9235038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).