1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine

C20H25FN2O2S — CID 110413546

IUPAC1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCCc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2S/c21-20-10-4-8-18(16-20)9-5-11-22-12-14-23(15-13-22)26(24,25)17-19-6-2-1-3-7-19/h1-4,6-8,10,16H,5,9,11-15,17H2
InChIKeyGJEMNIVIGPRPIW-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds7

About 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine

1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine (PubChem CID 110413546) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
PubChem CID110413546
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCCc2cccc(F)c2)CC1
InChIInChI=1S/C20H25FN2O2S/c21-20-10-4-8-18(16-20)9-5-11-22-12-14-23(15-13-22)26(24,25)17-19-6-2-1-3-7-19/h1-4,6-8,10,16H,5,9,11-15,17H2
InChIKeyGJEMNIVIGPRPIW-UHFFFAOYSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
1-(3-fluorophenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 55439469
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094988
1-[3-(3-fluorophenyl)propyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 110413541
1-[(3-fluorophenyl)methylsulfonyl]-4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine
CID 90560937
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
1-[(3-fluorophenyl)methylsulfonyl]-4-(2-imidazol-1-ylethyl)piperazine
CID 90533594
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413563
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine (CID 110413546) is 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(CCCc2cccc(F)c2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine?
The InChIKey is GJEMNIVIGPRPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c21-20-10-4-8-18(16-20)9-5-11-22-12-14-23(15-13-22)26(24,25)17-19-6-2-1-3-7-19/h1-4,6-8,10,16H,5,9,11-15,17H2.
What are the key properties of 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine?
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine has a molecular weight of 376.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine is sourced from PubChem (CID 110413546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).