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

C20H25FN2O2S — CID 110413693

IUPAC1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN2O2S/c21-20-10-8-18(9-11-20)7-4-12-22-13-15-23(16-14-22)26(24,25)17-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeyKDJYDLZKPRHSPE-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds7

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

1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine (PubChem CID 110413693) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
PubChem CID110413693
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(CCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN2O2S/c21-20-10-8-18(9-11-20)7-4-12-22-13-15-23(16-14-22)26(24,25)17-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-17H2
InChIKeyKDJYDLZKPRHSPE-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-(3-fluorophenyl)propyl]piperazine
CID 110413546
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
1-cyclopentylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110616620
2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
CID 63310011
1-(3-fluorophenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 55439469
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
5-(4-benzylsulfonylpiperazin-1-yl)-N-hydroxypentanamide
CID 54583138
4-[3-(4-fluorophenyl)propyl]-N-propylpiperazine-1-sulfonamide
CID 110608688
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
1-benzylsulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8694227

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine (CID 110413693) is 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(CCCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine?
The InChIKey is KDJYDLZKPRHSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c21-20-10-8-18(9-11-20)7-4-12-22-13-15-23(16-14-22)26(24,25)17-19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-17H2.
What are the key properties of 1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine?
1-benzylsulfonyl-4-[3-(4-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-(4-fluorophenyl)propyl]piperazine is sourced from PubChem (CID 110413693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).