1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine

C16H25FN2O2S — CID 121458414

IUPAC1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCC(C)(C)c1cc(F)cc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H25FN2O2S/c1-16(2,3)14-9-13(10-15(17)11-14)12-18-5-7-19(8-6-18)22(4,20)21/h9-11H,5-8,12H2,1-4H3
InChIKeyPULUSIICBNYEFI-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.20
Rot. Bonds3

About 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine

1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 121458414) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID121458414
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCC(C)(C)c1cc(F)cc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H25FN2O2S/c1-16(2,3)14-9-13(10-15(17)11-14)12-18-5-7-19(8-6-18)22(4,20)21/h9-11H,5-8,12H2,1-4H3
InChIKeyPULUSIICBNYEFI-UHFFFAOYSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine (CID 121458414) is 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine is CC(C)(C)c1cc(F)cc(CN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is PULUSIICBNYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-16(2,3)14-9-13(10-15(17)11-14)12-18-5-7-19(8-6-18)22(4,20)21/h9-11H,5-8,12H2,1-4H3.
What are the key properties of 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine?
1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 328.45 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-5-fluorophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 121458414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).