methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

C12H17NO5S2 — CID 43574438

IUPACmethyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C12H17NO5S2/c1-18-12(15)11-10(5-7-19-11)20(16,17)13-6-3-2-4-9(13)8-14/h5,7,9,14H,2-4,6,8H2,1H3
InChIKeyRZXZGSDRXTYPEZ-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.07
Rot. Bonds4

About methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 43574438) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID43574438
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C12H17NO5S2/c1-18-12(15)11-10(5-7-19-11)20(16,17)13-6-3-2-4-9(13)8-14/h5,7,9,14H,2-4,6,8H2,1H3
InChIKeyRZXZGSDRXTYPEZ-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 120584596
3-(2-propylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 83053033
methyl 3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 18148414
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
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-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylate
CID 94113436
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961772
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
CID 98193885
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 90564783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 43574438) is methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCCCC1CO.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is RZXZGSDRXTYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-18-12(15)11-10(5-7-19-11)20(16,17)13-6-3-2-4-9(13)8-14/h5,7,9,14H,2-4,6,8H2,1H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 43574438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).