1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

C16H19FN6O3S2 — CID 55997543

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O3S2/c1-2-7-23-16(18-19-20-23)27-12-15(24)21-8-10-22(11-9-21)28(25,26)14-5-3-13(17)4-6-14/h2-6H,1,7-12H2
InChIKeyQUFJUIGLSHNSNE-UHFFFAOYSA-N
MW426.50 g/mol
LogP0.62
Rot. Bonds7

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (PubChem CID 55997543) has the molecular formula C16H19FN6O3S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
PubChem CID55997543
Molecular FormulaC16H19FN6O3S2
Molecular Weight426.50 g/mol
Exact Mass426.09
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone
SMILESC=CCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O3S2/c1-2-7-23-16(18-19-20-23)27-12-15(24)21-8-10-22(11-9-21)28(25,26)14-5-3-13(17)4-6-14/h2-6H,1,7-12H2
InChIKeyQUFJUIGLSHNSNE-UHFFFAOYSA-N
XLogP0.62
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55527349
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24601556
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 42965374
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18277759
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5240331
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18204081
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29246146
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2429111
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572357

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone (CID 55997543) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is C=CCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
The InChIKey is QUFJUIGLSHNSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O3S2/c1-2-7-23-16(18-19-20-23)27-12-15(24)21-8-10-22(11-9-21)28(25,26)14-5-3-13(17)4-6-14/h2-6H,1,7-12H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone has a molecular weight of 426.50 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 55997543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).