3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid

C14H19NO4S — CID 2318086

IUPAC3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)/t10-,11+
InChIKeyNQDJZPKCSPMOQQ-PHIMTYICSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds3

About 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid

3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 2318086) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
PubChem CID2318086
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)/t10-,11+
InChIKeyNQDJZPKCSPMOQQ-PHIMTYICSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid (CID 2318086) is 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is NQDJZPKCSPMOQQ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-6-11(2)9-15(8-10)20(18,19)13-5-3-4-12(7-13)14(16)17/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,16,17)/t10-,11+.
What are the key properties of 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 2318086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).