1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22FN5O3S2 — CID 16620151

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22FN5O3S2/c23-18-9-6-17(7-10-18)8-11-20-24-22(26-25-20)32-16-21(29)27-12-14-28(15-13-27)33(30,31)19-4-2-1-3-5-19/h1-11H,12-16H2,(H,24,25,26)/b11-8+
InChIKeyFOBHQNLFLBBKNN-DHZHZOJOSA-N
MW487.58 g/mol
LogP2.74
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16620151) has the molecular formula C22H22FN5O3S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16620151
Molecular FormulaC22H22FN5O3S2
Molecular Weight487.58 g/mol
Exact Mass487.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22FN5O3S2/c23-18-9-6-17(7-10-18)8-11-20-24-22(26-25-20)32-16-21(29)27-12-14-28(15-13-27)33(30,31)19-4-2-1-3-5-19/h1-11H,12-16H2,(H,24,25,26)/b11-8+
InChIKeyFOBHQNLFLBBKNN-DHZHZOJOSA-N
XLogP2.74
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18277759
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18204081
N'-[2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16620144
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 16620259
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 16620264
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24619432
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16620151) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FOBHQNLFLBBKNN-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22FN5O3S2/c23-18-9-6-17(7-10-18)8-11-20-24-22(26-25-20)32-16-21(29)27-12-14-28(15-13-27)33(30,31)19-4-2-1-3-5-19/h1-11H,12-16H2,(H,24,25,26)/b11-8+.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 487.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16620151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).