1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine

C20H21FN2O2S — CID 141149155

IUPAC1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
SMILESO=S(=O)(CCC#Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2S/c21-19-9-11-20(12-10-19)22-13-15-23(16-14-22)26(24,25)17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,5,13-17H2
InChIKeyZDPTZGMCAOXFFU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.72
Rot. Bonds4

About 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine

1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine (PubChem CID 141149155) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
PubChem CID141149155
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
SMILESO=S(=O)(CCC#Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2S/c21-19-9-11-20(12-10-19)22-13-15-23(16-14-22)26(24,25)17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,5,13-17H2
InChIKeyZDPTZGMCAOXFFU-UHFFFAOYSA-N
XLogP2.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-3,3-dimethyl-6-phenylhex-5-ynoic acid
CID 142781559
[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]carbamic acid
CID 67298299
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]oxyformamide
CID 87846088
N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide;N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-4-phenylbut-3-yn-2-yl]-N-hydroxyformamide
CID 159121817
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-(4-fluorophenyl)-4-[2-(4-methoxyphenoxy)ethylsulfonyl]piperazine
CID 90518310
4-fluoro-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42175227
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-3,3-diphenylpropanamide
CID 42175427
2-(4-fluorophenyl)-N-[3-(4-phenylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42175274
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylpropyl]-4-phenylbutanamide
CID 42175426
2-(4-fluorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 18565428
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,2-dimethylpropanamide
CID 18565403

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine (CID 141149155) is 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine is O=S(=O)(CCC#Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine?
The InChIKey is ZDPTZGMCAOXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-19-9-11-20(12-10-19)22-13-15-23(16-14-22)26(24,25)17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12H,5,13-17H2.
What are the key properties of 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine?
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine has a molecular weight of 372.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine is sourced from PubChem (CID 141149155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).