methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

C14H21NO4S2 — CID 102749517

IUPACmethyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H21NO4S2/c1-9-8-20-12(14(16)19-4)13(9)21(17,18)15-10(2)6-5-7-11(15)3/h8,10-11H,5-7H2,1-4H3/t10-,11+
InChIKeyPIFDIHLLMPHOEK-PHIMTYICSA-N
MW331.46 g/mol
LogP2.79
Rot. Bonds3

About methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate

methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (PubChem CID 102749517) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
PubChem CID102749517
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H21NO4S2/c1-9-8-20-12(14(16)19-4)13(9)21(17,18)15-10(2)6-5-7-11(15)3/h8,10-11H,5-7H2,1-4H3/t10-,11+
InChIKeyPIFDIHLLMPHOEK-PHIMTYICSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 4-methyl-3-(2-methylazepan-1-yl)sulfonylthiophene-2-carboxylate
CID 102748837
methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methylthiophene-2-carboxylate
CID 102747496
methyl 4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 102747997
methyl 3-[cyclopentyl(methyl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102747971
methyl 3-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 102794941
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
methyl 4-methyl-3-[[1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylate
CID 86818265
methyl 4-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120874977
methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]-4-methylthiophene-2-carboxylate
CID 102794951
methyl 4-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylate
CID 106313476
methyl 3-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120877013
methyl 4-methyl-3-[(1-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 102748004

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate (CID 102749517) is methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
The InChIKey is PIFDIHLLMPHOEK-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-9-8-20-12(14(16)19-4)13(9)21(17,18)15-10(2)6-5-7-11(15)3/h8,10-11H,5-7H2,1-4H3/t10-,11+.
What are the key properties of methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate?
methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102749517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).