tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid

C14H23F3N4O7S2 — CID 86595527

IUPACtert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid
SMILESCc1nccn1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H22N4O4S.CHF3O3S/c1-11-14-5-6-17(11)22(19,20)16-9-7-15(8-10-16)12(18)21-13(2,3)4;2-1(3,4)8(5,6)7/h5-6H,7-10H2,1-4H3;(H,5,6,7)
InChIKeyXEALTTMTSPZHRB-UHFFFAOYSA-N
MW480.49 g/mol
LogP1.23
Rot. Bonds2

About tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid

tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid (PubChem CID 86595527) has the molecular formula C14H23F3N4O7S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid
PubChem CID86595527
Molecular FormulaC14H23F3N4O7S2
Molecular Weight480.49 g/mol
Exact Mass480.10
IUPAC Nametert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid
SMILESCc1nccn1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C13H22N4O4S.CHF3O3S/c1-11-14-5-6-17(11)22(19,20)16-9-7-15(8-10-16)12(18)21-13(2,3)4;2-1(3,4)8(5,6)7/h5-6H,7-10H2,1-4H3;(H,5,6,7)
InChIKeyXEALTTMTSPZHRB-UHFFFAOYSA-N
XLogP1.23
TPSA139.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid?
The IUPAC name of tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid (CID 86595527) is tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid.
What is the SMILES notation for tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid?
The canonical SMILES for tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid is Cc1nccn1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid?
The InChIKey is XEALTTMTSPZHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S.CHF3O3S/c1-11-14-5-6-17(11)22(19,20)16-9-7-15(8-10-16)12(18)21-13(2,3)4;2-1(3,4)8(5,6)7/h5-6H,7-10H2,1-4H3;(H,5,6,7).
What are the key properties of tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid?
tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid has a molecular weight of 480.49 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylimidazol-1-yl)sulfonylpiperazine-1-carboxylate;trifluoromethanesulfonic acid is sourced from PubChem (CID 86595527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).