ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

C17H21N3O5S — CID 9089473

IUPACethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H21N3O5S/c1-2-25-17(22)8-7-16(21)19-9-11-20(12-10-19)26(23,24)15-6-4-3-5-14(15)13-18/h3-6H,2,7-12H2,1H3
InChIKeyHLVMQGQXIBXTMK-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.73
Rot. Bonds6

About ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 9089473) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
PubChem CID9089473
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Nameethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H21N3O5S/c1-2-25-17(22)8-7-16(21)19-9-11-20(12-10-19)26(23,24)15-6-4-3-5-14(15)13-18/h3-6H,2,7-12H2,1H3
InChIKeyHLVMQGQXIBXTMK-UHFFFAOYSA-N
XLogP0.73
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
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2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[4-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26004165
cyanomethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoate
CID 7638405
ethyl 3-[7-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate (CID 9089473) is ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is HLVMQGQXIBXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-2-25-17(22)8-7-16(21)19-9-11-20(12-10-19)26(23,24)15-6-4-3-5-14(15)13-18/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 379.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 9089473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).