ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate

C16H22N2O7S — CID 1082993

IUPACethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C16H22N2O7S/c1-3-24-16(20)17-8-10-18(11-9-17)26(21,22)14-6-4-13(5-7-14)25-12-15(19)23-2/h4-7H,3,8-12H2,1-2H3
InChIKeyWNBWOMWYGUVGCP-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.70
Rot. Bonds6

About ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 1082993) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID1082993
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Nameethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1
InChIInChI=1S/C16H22N2O7S/c1-3-24-16(20)17-8-10-18(11-9-17)26(21,22)14-6-4-13(5-7-14)25-12-15(19)23-2/h4-7H,3,8-12H2,1-2H3
InChIKeyWNBWOMWYGUVGCP-UHFFFAOYSA-N
XLogP0.70
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate (CID 1082993) is ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is WNBWOMWYGUVGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-3-24-16(20)17-8-10-18(11-9-17)26(21,22)14-6-4-13(5-7-14)25-12-15(19)23-2/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 1082993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).