4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid

C13H18N2O4S2 — CID 61063212

IUPAC4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN(CC3CC3)CC2)cs1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)12-7-11(9-20-12)21(18,19)15-5-3-14(4-6-15)8-10-1-2-10/h7,9-10H,1-6,8H2,(H,16,17)
InChIKeyHNHJBTFJPVFFDV-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.16
Rot. Bonds5

About 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid

4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 61063212) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID61063212
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCN(CC3CC3)CC2)cs1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)12-7-11(9-20-12)21(18,19)15-5-3-14(4-6-15)8-10-1-2-10/h7,9-10H,1-6,8H2,(H,16,17)
InChIKeyHNHJBTFJPVFFDV-UHFFFAOYSA-N
XLogP1.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61068404
4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103531351
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylpyridin-2-amine
CID 62152115
4-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61066624
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 65319219
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)thiophene-2-carboxylic acid
CID 55151488
4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61068084
[3-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749830

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 61063212) is 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCN(CC3CC3)CC2)cs1.
What is the InChIKey of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is HNHJBTFJPVFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)12-7-11(9-20-12)21(18,19)15-5-3-14(4-6-15)8-10-1-2-10/h7,9-10H,1-6,8H2,(H,16,17).
What are the key properties of 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid?
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 61063212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).