2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid

C13H19NO4S2 — CID 29280439

IUPAC2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-9-4-3-5-10(2)14(9)20(17,18)13-7-6-11(19-13)8-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeyLIWJYDVYDJZIIX-AOOOYVTPSA-N
MW317.43 g/mol
LogP2.33
Rot. Bonds4

About 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid

2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid (PubChem CID 29280439) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid
PubChem CID29280439
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(=O)O)s1
InChIInChI=1S/C13H19NO4S2/c1-9-4-3-5-10(2)14(9)20(17,18)13-7-6-11(19-13)8-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeyLIWJYDVYDJZIIX-AOOOYVTPSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid (CID 29280439) is 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The InChIKey is LIWJYDVYDJZIIX-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-9-4-3-5-10(2)14(9)20(17,18)13-7-6-11(19-13)8-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)/t9-,10+.
What are the key properties of 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 29280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).