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

C16H21F3N2O4S — CID 46681724

IUPACtert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-8-10-21(11-9-20)26(23,24)13-6-4-12(5-7-13)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyYTYRNAWFSOMFGF-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.95
Rot. Bonds2

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

tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 46681724) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID46681724
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-8-10-21(11-9-20)26(23,24)13-6-4-12(5-7-13)16(17,18)19/h4-7H,8-11H2,1-3H3
InChIKeyYTYRNAWFSOMFGF-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 46681724) is tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is YTYRNAWFSOMFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-8-10-21(11-9-20)26(23,24)13-6-4-12(5-7-13)16(17,18)19/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 46681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).