1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

C20H25FN2O2S — CID 1041738

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,3)16-4-10-19(11-5-16)26(24,25)23-14-12-22(13-15-23)18-8-6-17(21)7-9-18/h4-11H,12-15H2,1-3H3
InChIKeyBZRLJZQIANYGDR-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.63
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine

1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (PubChem CID 1041738) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
PubChem CID1041738
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,3)16-4-10-19(11-5-16)26(24,25)23-14-12-22(13-15-23)18-8-6-17(21)7-9-18/h4-11H,12-15H2,1-3H3
InChIKeyBZRLJZQIANYGDR-UHFFFAOYSA-N
XLogP3.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
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)sulfonyl-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine (CID 1041738) is 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
The InChIKey is BZRLJZQIANYGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-20(2,3)16-4-10-19(11-5-16)26(24,25)23-14-12-22(13-15-23)18-8-6-17(21)7-9-18/h4-11H,12-15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine has a molecular weight of 376.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1041738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).