2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

C21H25N3O3S — CID 8559446

IUPAC2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-17-13-18(2)15-20(14-17)27-12-11-23-7-9-24(10-8-23)28(25,26)21-6-4-3-5-19(21)16-22/h3-6,13-15H,7-12H2,1-2H3
InChIKeyQHWRYEQYORMBHS-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 8559446) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID8559446
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-17-13-18(2)15-20(14-17)27-12-11-23-7-9-24(10-8-23)28(25,26)21-6-4-3-5-19(21)16-22/h3-6,13-15H,7-12H2,1-2H3
InChIKeyQHWRYEQYORMBHS-UHFFFAOYSA-N
XLogP2.56
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34041069
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]ethoxy]benzonitrile
CID 55989762
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
1-(2-cyanophenyl)sulfonyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 24506314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile (CID 8559446) is 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)cc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QHWRYEQYORMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-13-18(2)15-20(14-17)27-12-11-23-7-9-24(10-8-23)28(25,26)21-6-4-3-5-19(21)16-22/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 399.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 8559446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).