3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile

C15H19N3O4S — CID 108567475

IUPAC3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-2-22-13-3-5-14(6-4-13)23(20,21)18-11-9-17(10-12-18)15(19)7-8-16/h3-6H,2,7,9-12H2,1H3
InChIKeyGPLHPNISJKPMNJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.83
Rot. Bonds5

About 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile

3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (PubChem CID 108567475) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
PubChem CID108567475
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C15H19N3O4S/c1-2-22-13-3-5-14(6-4-13)23(20,21)18-11-9-17(10-12-18)15(19)7-8-16/h3-6H,2,7,9-12H2,1H3
InChIKeyGPLHPNISJKPMNJ-UHFFFAOYSA-N
XLogP0.83
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567472
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 7921506
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8623270

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile (CID 108567475) is 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC#N)CC2)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is GPLHPNISJKPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-22-13-3-5-14(6-4-13)23(20,21)18-11-9-17(10-12-18)15(19)7-8-16/h3-6H,2,7,9-12H2,1H3.
What are the key properties of 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile?
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 337.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108567475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).