tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate

C11H22N2O4S — CID 46743464

IUPACtert-butyl 4-ethylsulfonylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-5-18(15,16)13-8-6-12(7-9-13)10(14)17-11(2,3)4/h5-9H2,1-4H3
InChIKeyQASNYIXXHODMFJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.89
Rot. Bonds2

About tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate

tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate (PubChem CID 46743464) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethylsulfonylpiperazine-1-carboxylate
PubChem CID46743464
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 4-ethylsulfonylpiperazine-1-carboxylate
SMILESCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-5-18(15,16)13-8-6-12(7-9-13)10(14)17-11(2,3)4/h5-9H2,1-4H3
InChIKeyQASNYIXXHODMFJ-UHFFFAOYSA-N
XLogP0.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate (CID 46743464) is tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate is CCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate?
The InChIKey is QASNYIXXHODMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-5-18(15,16)13-8-6-12(7-9-13)10(14)17-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate?
tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 46743464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).