methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate

C12H18N2O5S — CID 119959348

IUPACmethyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2)oc1C
InChIInChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)7-11(19-8)20(16,17)14-5-3-9(13)4-6-14/h7,9H,3-6,13H2,1-2H3
InChIKeyDKCYCMFCEUZBPX-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.49
Rot. Bonds3

About methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate

methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate (PubChem CID 119959348) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
PubChem CID119959348
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2)oc1C
InChIInChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)7-11(19-8)20(16,17)14-5-3-9(13)4-6-14/h7,9H,3-6,13H2,1-2H3
InChIKeyDKCYCMFCEUZBPX-UHFFFAOYSA-N
XLogP0.49
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012
(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105260
methyl 2-methyl-5-(pyrrolidin-3-ylsulfamoyl)furan-3-carboxylate
CID 119967240
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
methyl 5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-2-methylfuran-3-carboxylate
CID 119968151
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-4-methoxythiophene-2-carboxylate;hydrochloride
CID 119959228
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
CID 120778972
methyl 2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)furan-3-carboxylate
CID 119994394
methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119978272
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate (CID 119959348) is methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC(N)CC2)oc1C.
What is the InChIKey of methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate?
The InChIKey is DKCYCMFCEUZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)7-11(19-8)20(16,17)14-5-3-9(13)4-6-14/h7,9H,3-6,13H2,1-2H3.
What are the key properties of methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate?
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate is sourced from PubChem (CID 119959348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).