methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C12H17NO5S2 — CID 114680534

IUPACmethyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C12H17NO5S2/c1-8-7-13(5-3-9(8)14)20(16,17)10-4-6-19-11(10)12(15)18-2/h4,6,8-9,14H,3,5,7H2,1-2H3
InChIKeySWWYWCKCXYIOIJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 114680534) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID114680534
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C12H17NO5S2/c1-8-7-13(5-3-9(8)14)20(16,17)10-4-6-19-11(10)12(15)18-2/h4,6,8-9,14H,3,5,7H2,1-2H3
InChIKeySWWYWCKCXYIOIJ-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[4-[2-(methylamino)-2-oxoethyl]sulfonylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 71809152
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
CID 102681216
methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
CID 98193885
methyl 3-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]sulfonyl]thiophene-2-carboxylate
CID 43597562
methyl 3-[(3R)-3-(3-chlorobenzoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 42459950

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 114680534) is methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(O)C(C)C1.
What is the InChIKey of methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is SWWYWCKCXYIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-7-13(5-3-9(8)14)20(16,17)10-4-6-19-11(10)12(15)18-2/h4,6,8-9,14H,3,5,7H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 114680534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).