4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol

C19H24FN2O5S+ — CID 7112025

IUPAC4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C19H23FN2O5S/c1-26-17-11-14(12-18(27-2)19(17)23)13-21-7-9-22(10-8-21)28(24,25)16-5-3-15(20)4-6-16/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1
InChIKeyVQYXSOXYLCMGAQ-UHFFFAOYSA-O
MW411.48 g/mol
LogP0.64
Rot. Bonds6

About 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol

4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 7112025) has the molecular formula C19H24FN2O5S+ and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
PubChem CID7112025
Molecular FormulaC19H24FN2O5S+
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Name4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C19H23FN2O5S/c1-26-17-11-14(12-18(27-2)19(17)23)13-21-7-9-22(10-8-21)28(24,25)16-5-3-15(20)4-6-16/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1
InChIKeyVQYXSOXYLCMGAQ-UHFFFAOYSA-O
XLogP0.64
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol with MolForge

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
N-[4-[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide;2-hydroxy-2-oxoacetate
CID 44665838
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
CID 8688171

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol (CID 7112025) is 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol is COc1cc(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is VQYXSOXYLCMGAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23FN2O5S/c1-26-17-11-14(12-18(27-2)19(17)23)13-21-7-9-22(10-8-21)28(24,25)16-5-3-15(20)4-6-16/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1.
What are the key properties of 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol?
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 411.48 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 7112025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).