5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C12H16BrNO4S2 — CID 43362507

IUPAC5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-7-4-3-5-8(2)14(7)20(17,18)10-6-9(12(15)16)19-11(10)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyIOBFHKQKWRJSBO-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.16
Rot. Bonds3

About 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 43362507) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID43362507
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC1CCCC(C)N1S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-7-4-3-5-8(2)14(7)20(17,18)10-6-9(12(15)16)19-11(10)13/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyIOBFHKQKWRJSBO-UHFFFAOYSA-N
XLogP3.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]methanol
CID 104969086
5-bromo-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiophene-2-carboxylic acid
CID 63764566
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
5-bromo-4-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43544551
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
5-bromo-4-[(2-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362494
5-bromo-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 102888695

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 43362507) is 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is CC1CCCC(C)N1S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is IOBFHKQKWRJSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-7-4-3-5-8(2)14(7)20(17,18)10-6-9(12(15)16)19-11(10)13/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 43362507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).