3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid

C14H19NO5S — CID 110421938

IUPAC3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C(C)(C)CO1
InChIInChI=1S/C14H19NO5S/c1-10-8-15(14(2,3)9-20-10)21(18,19)12-6-4-5-11(7-12)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyKPAWJFPHDHIHQP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.57
Rot. Bonds3

About 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid

3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 110421938) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID110421938
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C(C)(C)CO1
InChIInChI=1S/C14H19NO5S/c1-10-8-15(14(2,3)9-20-10)21(18,19)12-6-4-5-11(7-12)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17)
InChIKeyKPAWJFPHDHIHQP-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
N,N-dimethyl-3-(2,5,5-trimethylmorpholine-4-carbonyl)benzenesulfonamide
CID 110353783
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
1-[2-[4-(2,5,5-trimethylmorpholin-4-yl)sulfonylphenyl]ethyl]pyrrolidin-2-one
CID 110624395
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
(2-methylmorpholin-4-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110354731
3-(2-cyanomorpholin-4-yl)sulfonylbenzoic acid
CID 79675140
4-(3-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-5,5-dimethylmorpholine
CID 110327595
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643

Frequently Asked Questions

What is the IUPAC name of 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid (CID 110421938) is 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)C(C)(C)CO1.
What is the InChIKey of 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is KPAWJFPHDHIHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-8-15(14(2,3)9-20-10)21(18,19)12-6-4-5-11(7-12)13(16)17/h4-7,10H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid?
3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5,5-trimethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 110421938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).