methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

C13H19NO4S2 — CID 18147980

IUPACmethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C13H19NO4S2/c1-9-6-10(2)8-14(7-9)20(16,17)11-4-5-19-12(11)13(15)18-3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyZABKHTIDGWIXHC-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.20
Rot. Bonds3

About methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate

methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 18147980) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID18147980
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Namemethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C13H19NO4S2/c1-9-6-10(2)8-14(7-9)20(16,17)11-4-5-19-12(11)13(15)18-3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyZABKHTIDGWIXHC-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3R)-3-methylpiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 104975164
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
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-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]thiophene-2-carboxylate
CID 43598033
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 47165118
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate (CID 18147980) is methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is ZABKHTIDGWIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-6-10(2)8-14(7-9)20(16,17)11-4-5-19-12(11)13(15)18-3/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 18147980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).