3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid

C13H19NO4S2 — CID 102749382

IUPAC3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C13H19NO4S2/c1-8-4-5-14(6-9(8)2)20(17,18)12-10(3)7-19-11(12)13(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyFCHFWCKJARKZEE-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.42
Rot. Bonds3

About 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid

3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (PubChem CID 102749382) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
PubChem CID102749382
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C)C(C)C1
InChIInChI=1S/C13H19NO4S2/c1-8-4-5-14(6-9(8)2)20(17,18)12-10(3)7-19-11(12)13(15)16/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyFCHFWCKJARKZEE-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid (CID 102749382) is 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
The InChIKey is FCHFWCKJARKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-8-4-5-14(6-9(8)2)20(17,18)12-10(3)7-19-11(12)13(15)16/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid?
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102749382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).