3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile

C19H21N3O3S — CID 9301114

IUPAC3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3S/c20-16-17-5-4-8-19(15-17)26(23,24)22-11-9-21(10-12-22)13-14-25-18-6-2-1-3-7-18/h1-8,15H,9-14H2
InChIKeyFMYSQIOKTCFOBH-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.94
Rot. Bonds6

About 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 9301114) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID9301114
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3S/c20-16-17-5-4-8-19(15-17)26(23,24)22-11-9-21(10-12-22)13-14-25-18-6-2-1-3-7-18/h1-8,15H,9-14H2
InChIKeyFMYSQIOKTCFOBH-UHFFFAOYSA-N
XLogP1.94
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46646959
4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 9301114) is 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is FMYSQIOKTCFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c20-16-17-5-4-8-19(15-17)26(23,24)22-11-9-21(10-12-22)13-14-25-18-6-2-1-3-7-18/h1-8,15H,9-14H2.
What are the key properties of 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 371.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9301114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).