2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile

C13H17N3O3S — CID 4846784

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H17N3O3S/c14-11-12-3-1-2-4-13(12)20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2
InChIKeyWCNCUYQWOWQMOF-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.14
Rot. Bonds4

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

2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 4846784) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID4846784
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CCO)CC1
InChIInChI=1S/C13H17N3O3S/c14-11-12-3-1-2-4-13(12)20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2
InChIKeyWCNCUYQWOWQMOF-UHFFFAOYSA-N
XLogP-0.14
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9286814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile (CID 4846784) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WCNCUYQWOWQMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-11-12-3-1-2-4-13(12)20(18,19)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 4846784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).