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

C18H21FN2O2S — CID 9443040

IUPAC1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H21FN2O2S/c19-18-8-4-7-17(13-18)14-20-9-11-21(12-10-20)24(22,23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyXBDXZPXLPLIEJJ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.47
Rot. Bonds5

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

1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 9443040) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID9443040
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H21FN2O2S/c19-18-8-4-7-17(13-18)14-20-9-11-21(12-10-20)24(22,23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyXBDXZPXLPLIEJJ-UHFFFAOYSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine (CID 9443040) is 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is XBDXZPXLPLIEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-18-8-4-7-17(13-18)14-20-9-11-21(12-10-20)24(22,23)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 348.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 9443040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).