methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate

C17H20FN2O5S+ — CID 8749181

IUPACmethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)o1
InChIInChI=1S/C17H19FN2O5S/c1-24-17(21)15-7-6-13(25-15)12-19-8-10-20(11-9-19)26(22,23)16-5-3-2-4-14(16)18/h2-7H,8-12H2,1H3/p+1
InChIKeyHYAOSAPJAUHBNG-UHFFFAOYSA-O
MW383.42 g/mol
LogP0.29
Rot. Bonds5

About methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate (PubChem CID 8749181) has the molecular formula C17H20FN2O5S+ and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
PubChem CID8749181
Molecular FormulaC17H20FN2O5S+
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Namemethyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)o1
InChIInChI=1S/C17H19FN2O5S/c1-24-17(21)15-7-6-13(25-15)12-19-8-10-20(11-9-19)26(22,23)16-5-3-2-4-14(16)18/h2-7H,8-12H2,1H3/p+1
InChIKeyHYAOSAPJAUHBNG-UHFFFAOYSA-O
XLogP0.29
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9257836
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
methyl N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8749312
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate (CID 8749181) is methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)o1.
What is the InChIKey of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is HYAOSAPJAUHBNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19FN2O5S/c1-24-17(21)15-7-6-13(25-15)12-19-8-10-20(11-9-19)26(22,23)16-5-3-2-4-14(16)18/h2-7H,8-12H2,1H3/p+1.
What are the key properties of methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 8749181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).