methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride

C13H21ClN2O5S — CID 120779109

IUPACmethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
SMILESCOC(=O)c1coc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C13H20N2O5S.ClH/c1-13(2)8-15(5-4-10(13)14)21(17,18)11-6-9(7-20-11)12(16)19-3;/h6-7,10H,4-5,8,14H2,1-3H3;1H
InChIKeyXPOFOOPBUSTNGV-UHFFFAOYSA-N
MW352.84 g/mol
LogP1.24
Rot. Bonds3

About methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride

methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride (PubChem CID 120779109) has the molecular formula C13H21ClN2O5S and a molecular weight of 352.84 g/mol. Its IUPAC name is methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
PubChem CID120779109
Molecular FormulaC13H21ClN2O5S
Molecular Weight352.84 g/mol
Exact Mass352.09
IUPAC Namemethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
SMILESCOC(=O)c1coc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C13H20N2O5S.ClH/c1-13(2)8-15(5-4-10(13)14)21(17,18)11-6-9(7-20-11)12(16)19-3;/h6-7,10H,4-5,8,14H2,1-3H3;1H
InChIKeyXPOFOOPBUSTNGV-UHFFFAOYSA-N
XLogP1.24
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylfuran-2-carboxylate
CID 120778972
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
CID 120779111
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 120779175
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
1-(5-bromofuran-2-yl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120778987
methyl 5-sulfamoylfuran-3-carboxylate
CID 122156795

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride (CID 120779109) is methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride is COC(=O)c1coc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c1.Cl.
What is the InChIKey of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride?
The InChIKey is XPOFOOPBUSTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S.ClH/c1-13(2)8-15(5-4-10(13)14)21(17,18)11-6-9(7-20-11)12(16)19-3;/h6-7,10H,4-5,8,14H2,1-3H3;1H.
What are the key properties of methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride?
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride has a molecular weight of 352.84 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 120779109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).