1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

C18H22FN2O3S+ — CID 8749202

IUPAC1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C18H21FN2O3S/c1-24-16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)25(22,23)18-8-3-2-7-17(18)19/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyJXDRQTSDDQGWEK-UHFFFAOYSA-O
MW365.45 g/mol
LogP0.92
Rot. Bonds5

About 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (PubChem CID 8749202) has the molecular formula C18H22FN2O3S+ and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
PubChem CID8749202
Molecular FormulaC18H22FN2O3S+
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C18H21FN2O3S/c1-24-16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)25(22,23)18-8-3-2-7-17(18)19/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyJXDRQTSDDQGWEK-UHFFFAOYSA-O
XLogP0.92
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4249955
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 8749181
1-(2-fluorophenyl)sulfonyl-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55945570
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (CID 8749202) is 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is COc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is JXDRQTSDDQGWEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN2O3S/c1-24-16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)25(22,23)18-8-3-2-7-17(18)19/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 365.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 8749202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).