methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride

C17H20ClFN2O5S — CID 120764459

IUPACmethyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c(C)o1.Cl
InChIInChI=1S/C17H19FN2O5S.ClH/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12;/h3-5,8-9,14,19H,6-7,10H2,1-2H3;1H
InChIKeyJXXRICFBAWBGIJ-UHFFFAOYSA-N
MW418.87 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride

methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride (PubChem CID 120764459) has the molecular formula C17H20ClFN2O5S and a molecular weight of 418.87 g/mol. Its IUPAC name is methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
PubChem CID120764459
Molecular FormulaC17H20ClFN2O5S
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC Namemethyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c(C)o1.Cl
InChIInChI=1S/C17H19FN2O5S.ClH/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12;/h3-5,8-9,14,19H,6-7,10H2,1-2H3;1H
InChIKeyJXXRICFBAWBGIJ-UHFFFAOYSA-N
XLogP2.27
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
CID 120776778
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 120876756
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
2-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)piperazine;hydrochloride
CID 120764950
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
methyl 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 120768634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride (CID 120764459) is methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c(C)o1.Cl.
What is the InChIKey of methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride?
The InChIKey is JXXRICFBAWBGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5S.ClH/c1-11-16(9-15(25-11)17(21)24-2)26(22,23)20-7-6-19-10-14(20)12-4-3-5-13(18)8-12;/h3-5,8-9,14,19H,6-7,10H2,1-2H3;1H.
What are the key properties of methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride?
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride has a molecular weight of 418.87 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 120764459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).