4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

C12H16N2O5S2 — CID 61068084

IUPAC4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC(=O)NC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O5S2/c1-8(15)13-9-3-2-4-14(6-9)21(18,19)10-5-11(12(16)17)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyDMSAEKXHGXPXRU-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.74
Rot. Bonds4

About 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid

4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 61068084) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID61068084
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCC(=O)NC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O5S2/c1-8(15)13-9-3-2-4-14(6-9)21(18,19)10-5-11(12(16)17)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyDMSAEKXHGXPXRU-UHFFFAOYSA-N
XLogP0.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
N-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 47304951
4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 103531351
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 65319219
4-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61066624
5-(3-acetamidopiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60951312
methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119971268
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61063212
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61068404

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 61068084) is 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is CC(=O)NC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)C1.
What is the InChIKey of 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is DMSAEKXHGXPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-8(15)13-9-3-2-4-14(6-9)21(18,19)10-5-11(12(16)17)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid?
4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 61068084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).