1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

C21H27N2O3S+ — CID 8748482

IUPAC1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESCc1ccccc1OCC[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-19-7-5-6-10-21(19)26-17-16-22-12-14-23(15-13-22)27(24,25)18-11-20-8-3-2-4-9-20/h2-11,18H,12-17H2,1H3/p+1/b18-11+
InChIKeyPIRRWMBZUBDQQC-WOJGMQOQSA-O
MW387.52 g/mol
LogP1.58
Rot. Bonds7

About 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium

1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (PubChem CID 8748482) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
PubChem CID8748482
Molecular FormulaC21H27N2O3S+
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
SMILESCc1ccccc1OCC[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-19-7-5-6-10-21(19)26-17-16-22-12-14-23(15-13-22)27(24,25)18-11-20-8-3-2-4-9-20/h2-11,18H,12-17H2,1H3/p+1/b18-11+
InChIKeyPIRRWMBZUBDQQC-WOJGMQOQSA-O
XLogP1.58
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenoxyethyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8748510
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
2-[4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9286647
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The IUPAC name of 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium (CID 8748482) is 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is Cc1ccccc1OCC[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
The InChIKey is PIRRWMBZUBDQQC-WOJGMQOQSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-19-7-5-6-10-21(19)26-17-16-22-12-14-23(15-13-22)27(24,25)18-11-20-8-3-2-4-9-20/h2-11,18H,12-17H2,1H3/p+1/b18-11+.
What are the key properties of 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium?
1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium has a molecular weight of 387.52 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenoxy)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium is sourced from PubChem (CID 8748482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).