3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid

C13H17NO5S — CID 690608

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeySHIDBEVAWHWDFA-AOOOYVTPSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds3

About 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid (PubChem CID 690608) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
PubChem CID690608
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)O1
InChIInChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeySHIDBEVAWHWDFA-AOOOYVTPSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-2-methylbutanoic acid
CID 119199087
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
(2S,3R)-2-[[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-3-hydroxybutanoic acid
CID 51865419

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid (CID 690608) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid?
The InChIKey is SHIDBEVAWHWDFA-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid is sourced from PubChem (CID 690608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).