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

C19H25ClN2O5S — CID 120765513

IUPACmethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2cc(C(=O)OC)c(C)o2)cc1.Cl
InChIInChI=1S/C19H24N2O5S.ClH/c1-4-14-5-7-15(8-6-14)17-12-20-9-10-21(17)27(23,24)18-11-16(13(2)26-18)19(22)25-3;/h5-8,11,17,20H,4,9-10,12H2,1-3H3;1H
InChIKeyLPUMYVHICVGVJB-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.69
Rot. Bonds5

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

methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride (PubChem CID 120765513) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
PubChem CID120765513
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Namemethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
SMILESCCc1ccc(C2CNCCN2S(=O)(=O)c2cc(C(=O)OC)c(C)o2)cc1.Cl
InChIInChI=1S/C19H24N2O5S.ClH/c1-4-14-5-7-15(8-6-14)17-12-20-9-10-21(17)27(23,24)18-11-16(13(2)26-18)19(22)25-3;/h5-8,11,17,20H,4,9-10,12H2,1-3H3;1H
InChIKeyLPUMYVHICVGVJB-UHFFFAOYSA-N
XLogP2.69
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate;hydrochloride
CID 120765362
ethyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 120765458
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylpyridine-2-carboxylate;hydrochloride
CID 120765525
N-[4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120765473
1-cyclopropylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765370
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
2-(4-ethylphenyl)-1-[2-(methoxymethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120765523
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-methyl-5-(pyrrolidin-3-ylsulfamoyl)furan-3-carboxylate
CID 119967240
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
CID 120776778
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride (CID 120765513) is methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride is CCc1ccc(C2CNCCN2S(=O)(=O)c2cc(C(=O)OC)c(C)o2)cc1.Cl.
What is the InChIKey of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride?
The InChIKey is LPUMYVHICVGVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S.ClH/c1-4-14-5-7-15(8-6-14)17-12-20-9-10-21(17)27(23,24)18-11-16(13(2)26-18)19(22)25-3;/h5-8,11,17,20H,4,9-10,12H2,1-3H3;1H.
What are the key properties of methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride?
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride has a molecular weight of 428.94 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 120765513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).