5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

C13H20N2O4S2 — CID 62773271

IUPAC5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C13H20N2O4S2/c1-3-10(2)14-6-8-15(9-7-14)21(18,19)12-5-4-11(20-12)13(16)17/h4-5,10H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyKWTOFMYGXMUBQU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.55
Rot. Bonds5

About 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid

5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 62773271) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID62773271
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C13H20N2O4S2/c1-3-10(2)14-6-8-15(9-7-14)21(18,19)12-5-4-11(20-12)13(16)17/h4-5,10H,3,6-9H2,1-2H3,(H,16,17)
InChIKeyKWTOFMYGXMUBQU-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907136
5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
5-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 62775754
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471
5-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 54907275
1-(1-cyclopropylethyl)-4-(5-ethylthiophen-2-yl)sulfonylpiperazine
CID 110708849

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 62773271) is 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is CCC(C)N1CCN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is KWTOFMYGXMUBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-3-10(2)14-6-8-15(9-7-14)21(18,19)12-5-4-11(20-12)13(16)17/h4-5,10H,3,6-9H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid?
5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 62773271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).