3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid

C11H13F2NO4S2 — CID 136543107

IUPAC3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1
InChIInChI=1S/C11H13F2NO4S2/c1-7-3-5-19-10(7)20(17,18)14-4-2-8(9(15)16)11(12,13)6-14/h3,5,8H,2,4,6H2,1H3,(H,15,16)
InChIKeyWVPPQIXJOHYJLJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.79
Rot. Bonds3

About 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid

3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 136543107) has the molecular formula C11H13F2NO4S2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID136543107
Molecular FormulaC11H13F2NO4S2
Molecular Weight325.36 g/mol
Exact Mass325.03
IUPAC Name3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1
InChIInChI=1S/C11H13F2NO4S2/c1-7-3-5-19-10(7)20(17,18)14-4-2-8(9(15)16)11(12,13)6-14/h3,5,8H,2,4,6H2,1H3,(H,15,16)
InChIKeyWVPPQIXJOHYJLJ-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid (CID 136543107) is 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid is Cc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is WVPPQIXJOHYJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S2/c1-7-3-5-19-10(7)20(17,18)14-4-2-8(9(15)16)11(12,13)6-14/h3,5,8H,2,4,6H2,1H3,(H,15,16).
What are the key properties of 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid?
3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(3-methylthiophen-2-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 136543107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).