5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C13H20N2O4S2 — CID 60681390

IUPAC5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCC(C)CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H20N2O4S2/c1-10(2)8-14-3-5-15(6-4-14)21(18,19)12-7-11(9-20-12)13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyGHBICBYGHMHZPA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.41
Rot. Bonds5

About 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 60681390) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID60681390
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCC(C)CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H20N2O4S2/c1-10(2)8-14-3-5-15(6-4-14)21(18,19)12-7-11(9-20-12)13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyGHBICBYGHMHZPA-UHFFFAOYSA-N
XLogP1.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221688
5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 166240890
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 47012552
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60952057
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221671
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
5-(2-methylpropylsulfamoyl)thiophene-3-carboxylic acid
CID 29033671
5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 60681390) is 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is CC(C)CN1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is GHBICBYGHMHZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10(2)8-14-3-5-15(6-4-14)21(18,19)12-7-11(9-20-12)13(16)17/h7,9-10H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 60681390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).