[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate

C14H21FN2O4S — CID 57447993

IUPAC[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate
SMILESCOCCN1CCN(c2cccc(OS(C)(=O)=O)c2F)CC1
InChIInChI=1S/C14H21FN2O4S/c1-20-11-10-16-6-8-17(9-7-16)12-4-3-5-13(14(12)15)21-22(2,18)19/h3-5H,6-11H2,1-2H3
InChIKeyLUIAOSQBHIEQNM-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.93
Rot. Bonds6

About [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate

[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate (PubChem CID 57447993) has the molecular formula C14H21FN2O4S and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate
PubChem CID57447993
Molecular FormulaC14H21FN2O4S
Molecular Weight332.40 g/mol
Exact Mass332.12
IUPAC Name[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate
SMILESCOCCN1CCN(c2cccc(OS(C)(=O)=O)c2F)CC1
InChIInChI=1S/C14H21FN2O4S/c1-20-11-10-16-6-8-17(9-7-16)12-4-3-5-13(14(12)15)21-22(2,18)19/h3-5H,6-11H2,1-2H3
InChIKeyLUIAOSQBHIEQNM-UHFFFAOYSA-N
XLogP0.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-3-(difluoromethoxy)phenyl]-4-(2-methoxyethyl)piperazine
CID 67532009
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454
1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
1-[1-(2-methoxyethyl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 91811532
4-fluoro-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 110288174
N'-(2-methoxyethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268802
1-[2-(benzenesulfonyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 31338508
2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
CID 158515954
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-(methylsulfamoyl)aniline
CID 110627180
1-[2-(2-fluorophenoxy)ethyl]-4-methylsulfonylpiperazine
CID 110638324
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate?
The IUPAC name of [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate (CID 57447993) is [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate.
What is the SMILES notation for [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate?
The canonical SMILES for [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate is COCCN1CCN(c2cccc(OS(C)(=O)=O)c2F)CC1.
What is the InChIKey of [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate?
The InChIKey is LUIAOSQBHIEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O4S/c1-20-11-10-16-6-8-17(9-7-16)12-4-3-5-13(14(12)15)21-22(2,18)19/h3-5H,6-11H2,1-2H3.
What are the key properties of [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate?
[2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate has a molecular weight of 332.40 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(2-methoxyethyl)piperazin-1-yl]phenyl] methanesulfonate is sourced from PubChem (CID 57447993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).