tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate

C17H23F3N2O4S — CID 8689315

IUPACtert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)12-21-7-9-22(10-8-21)27(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3
InChIKeyMCBQVDSZERMUPN-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate

tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate (PubChem CID 8689315) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
PubChem CID8689315
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Nametert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)12-21-7-9-22(10-8-21)27(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3
InChIKeyMCBQVDSZERMUPN-UHFFFAOYSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[3-(2-oxoethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 160624286
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 37307613
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
N-butan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 42913680
N-methyl-N-phenyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183288
1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 8689327
N-(4-methoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 17424565
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 86917022
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
tert-butyl 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetate
CID 8819198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate (CID 8689315) is tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
The InChIKey is MCBQVDSZERMUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-16(2,3)26-15(23)12-21-7-9-22(10-8-21)27(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate?
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate has a molecular weight of 408.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 8689315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).