1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium

C21H26FN2O4S+ — CID 9494373

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(F)cc4c3OCOC4)CC2)c1
InChIInChI=1S/C21H25FN2O4S/c1-15-3-4-16(2)20(9-15)29(25,26)24-7-5-23(6-8-24)12-17-10-19(22)11-18-13-27-14-28-21(17)18/h3-4,9-11H,5-8,12-14H2,1-2H3/p+1
InChIKeyWSORGZVGONRECT-UHFFFAOYSA-O
MW421.51 g/mol
LogP1.40
Rot. Bonds4

About 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium

1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium (PubChem CID 9494373) has the molecular formula C21H26FN2O4S+ and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
PubChem CID9494373
Molecular FormulaC21H26FN2O4S+
Molecular Weight421.51 g/mol
Exact Mass421.16
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(F)cc4c3OCOC4)CC2)c1
InChIInChI=1S/C21H25FN2O4S/c1-15-3-4-16(2)20(9-15)29(25,26)24-7-5-23(6-8-24)12-17-10-19(22)11-18-13-27-14-28-21(17)18/h3-4,9-11H,5-8,12-14H2,1-2H3/p+1
InChIKeyWSORGZVGONRECT-UHFFFAOYSA-O
XLogP1.40
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium with MolForge

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
1-(2,4-dimethylphenyl)sulfonyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]piperidine-4-carboxamide
CID 55666096
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27264580
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483
1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 8591046
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-ium
CID 3585993
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium (CID 9494373) is 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(F)cc4c3OCOC4)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
The InChIKey is WSORGZVGONRECT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN2O4S/c1-15-3-4-16(2)20(9-15)29(25,26)24-7-5-23(6-8-24)12-17-10-19(22)11-18-13-27-14-28-21(17)18/h3-4,9-11H,5-8,12-14H2,1-2H3/p+1.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium?
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium has a molecular weight of 421.51 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 9494373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).