2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid

C12H16ClNO4S2 — CID 901562

IUPAC2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-8(2)6-14(5-7)20(17,18)10-4-9(12(15)16)11(13)19-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyUDZDCHLEOPSIID-HTQZYQBOSA-N
MW337.85 g/mol
LogP2.77
Rot. Bonds3

About 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid

2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 901562) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID901562
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1
InChIInChI=1S/C12H16ClNO4S2/c1-7-3-8(2)6-14(5-7)20(17,18)10-4-9(12(15)16)11(13)19-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)/t7-,8-/m1/s1
InChIKeyUDZDCHLEOPSIID-HTQZYQBOSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 901562) is 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1.
What is the InChIKey of 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is UDZDCHLEOPSIID-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-7-3-8(2)6-14(5-7)20(17,18)10-4-9(12(15)16)11(13)19-10/h4,7-8H,3,5-6H2,1-2H3,(H,15,16)/t7-,8-/m1/s1.
What are the key properties of 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 337.85 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 901562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).