tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C17H23F3N2O4S — CID 66649390

IUPACtert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-12-5-6-13(17(18,19)20)11-14(12)27(24,25)22-9-7-21(8-10-22)15(23)26-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyMYFINGGFJHWGFA-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 66649390) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID66649390
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Nametert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23F3N2O4S/c1-12-5-6-13(17(18,19)20)11-14(12)27(24,25)22-9-7-21(8-10-22)15(23)26-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyMYFINGGFJHWGFA-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 66649390) is tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is MYFINGGFJHWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-12-5-6-13(17(18,19)20)11-14(12)27(24,25)22-9-7-21(8-10-22)15(23)26-16(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 66649390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).