1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine

C21H27FN2O2S — CID 3347164

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-21(2,3)18-9-7-17(8-10-18)16-23-11-13-24(14-12-23)27(25,26)20-6-4-5-19(22)15-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyVJVKDENXLUFQKC-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.63
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine

1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine (PubChem CID 3347164) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
PubChem CID3347164
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H27FN2O2S/c1-21(2,3)18-9-7-17(8-10-18)16-23-11-13-24(14-12-23)27(25,26)20-6-4-5-19(22)15-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyVJVKDENXLUFQKC-UHFFFAOYSA-N
XLogP3.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine (CID 3347164) is 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
The InChIKey is VJVKDENXLUFQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-21(2,3)18-9-7-17(8-10-18)16-23-11-13-24(14-12-23)27(25,26)20-6-4-5-19(22)15-20/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine?
1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine has a molecular weight of 390.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 3347164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).