ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate

C17H23N3O6S — CID 110372453

IUPACethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O6S/c1-2-26-17(22)18-7-9-19(10-8-18)27(23,24)15-5-3-14(4-6-15)20-11-12-25-13-16(20)21/h3-6H,2,7-13H2,1H3
InChIKeyMVPPUCJCFUAQEZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.51
Rot. Bonds4

About ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 110372453) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID110372453
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O6S/c1-2-26-17(22)18-7-9-19(10-8-18)27(23,24)15-5-3-14(4-6-15)20-11-12-25-13-16(20)21/h3-6H,2,7-13H2,1H3
InChIKeyMVPPUCJCFUAQEZ-UHFFFAOYSA-N
XLogP0.51
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate (CID 110372453) is ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOCC3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is MVPPUCJCFUAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-2-26-17(22)18-7-9-19(10-8-18)27(23,24)15-5-3-14(4-6-15)20-11-12-25-13-16(20)21/h3-6H,2,7-13H2,1H3.
What are the key properties of ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110372453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).