4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid

C13H19NO5S2 — CID 63973091

IUPAC4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1
InChIInChI=1S/C13H19NO5S2/c1-9-12(7-11(20-9)13(15)16)21(17,18)14-5-3-10(4-6-14)8-19-2/h7,10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyDLEDXXIXENCOEW-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.80
Rot. Bonds5

About 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid

4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (PubChem CID 63973091) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
PubChem CID63973091
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1
InChIInChI=1S/C13H19NO5S2/c1-9-12(7-11(20-9)13(15)16)21(17,18)14-5-3-10(4-6-14)8-19-2/h7,10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyDLEDXXIXENCOEW-UHFFFAOYSA-N
XLogP1.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63329080
4-[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 146093019
4-[cyclopropylmethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 55200554
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
4-[cyclohexylmethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63329128

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (CID 63973091) is 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is COCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The InChIKey is DLEDXXIXENCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-9-12(7-11(20-9)13(15)16)21(17,18)14-5-3-10(4-6-14)8-19-2/h7,10H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 63973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).