tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C17H23F3N2O4S — CID 59152113

IUPACtert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-12-11-21(15(23)26-16(2,3)4)9-10-22(12)27(24,25)14-7-5-13(6-8-14)17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyHYEXCWNJUAODJU-LBPRGKRZSA-N
MW408.44 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 59152113) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID59152113
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Nametert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O4S/c1-12-11-21(15(23)26-16(2,3)4)9-10-22(12)27(24,25)14-7-5-13(6-8-14)17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyHYEXCWNJUAODJU-LBPRGKRZSA-N
XLogP3.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 59152113) is tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is HYEXCWNJUAODJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-12-11-21(15(23)26-16(2,3)4)9-10-22(12)27(24,25)14-7-5-13(6-8-14)17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59152113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).