1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

C20H26FN2O4S+ — CID 7344892

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H25FN2O4S/c1-3-27-19-9-4-16(14-20(19)26-2)15-22-10-12-23(13-11-22)28(24,25)18-7-5-17(21)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3/p+1
InChIKeyQLTKSNAPAUOUFJ-UHFFFAOYSA-O
MW409.50 g/mol
LogP1.32
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (PubChem CID 7344892) has the molecular formula C20H26FN2O4S+ and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
PubChem CID7344892
Molecular FormulaC20H26FN2O4S+
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
SMILESCCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C20H25FN2O4S/c1-3-27-19-9-4-16(14-20(19)26-2)15-22-10-12-23(13-11-22)28(24,25)18-7-5-17(21)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3/p+1
InChIKeyQLTKSNAPAUOUFJ-UHFFFAOYSA-O
XLogP1.32
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7112025
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 9188656
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4112416
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium (CID 7344892) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is CCOc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
The InChIKey is QLTKSNAPAUOUFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN2O4S/c1-3-27-19-9-4-16(14-20(19)26-2)15-22-10-12-23(13-11-22)28(24,25)18-7-5-17(21)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3/p+1.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium has a molecular weight of 409.50 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7344892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).