2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile

C20H24N3O3S+ — CID 9286647

IUPAC2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCc1ccccc1OCC[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H23N3O3S/c1-17-6-2-4-8-19(17)26-15-14-22-10-12-23(13-11-22)27(24,25)20-9-5-3-7-18(20)16-21/h2-9H,10-15H2,1H3/p+1
InChIKeyMTWOORNFYZCWTN-UHFFFAOYSA-O
MW386.50 g/mol
LogP0.83
Rot. Bonds6

About 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile

2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (PubChem CID 9286647) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
PubChem CID9286647
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
SMILESCc1ccccc1OCC[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C20H23N3O3S/c1-17-6-2-4-8-19(17)26-15-14-22-10-12-23(13-11-22)27(24,25)20-9-5-3-7-18(20)16-21/h2-9H,10-15H2,1H3/p+1
InChIKeyMTWOORNFYZCWTN-UHFFFAOYSA-O
XLogP0.83
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748482
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
2-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286719
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
2-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 7998396
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110639107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile (CID 9286647) is 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is Cc1ccccc1OCC[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
The InChIKey is MTWOORNFYZCWTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-17-6-2-4-8-19(17)26-15-14-22-10-12-23(13-11-22)27(24,25)20-9-5-3-7-18(20)16-21/h2-9H,10-15H2,1H3/p+1.
What are the key properties of 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile has a molecular weight of 386.50 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 9286647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).