3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid

C14H19NO5S — CID 43362418

IUPAC3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2cccc(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C14H19NO5S/c1-10-7-15(8-11(2)20-10)21(18,19)9-12-4-3-5-13(6-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyQTHPGAJIIMAHBV-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds4

About 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid

3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid (PubChem CID 43362418) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
PubChem CID43362418
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2cccc(C(=O)O)c2)CC(C)O1
InChIInChI=1S/C14H19NO5S/c1-10-7-15(8-11(2)20-10)21(18,19)9-12-4-3-5-13(6-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyQTHPGAJIIMAHBV-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzoic acid
CID 81193587
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 114797281
[4-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]phenyl]methanamine
CID 43105697
[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]phenyl]methanol
CID 104961468
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid (CID 43362418) is 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid is CC1CN(S(=O)(=O)Cc2cccc(C(=O)O)c2)CC(C)O1.
What is the InChIKey of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid?
The InChIKey is QTHPGAJIIMAHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-7-15(8-11(2)20-10)21(18,19)9-12-4-3-5-13(6-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid?
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 43362418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).