2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid

C13H17NO5S — CID 107215626

IUPAC2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(C)(O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-9-4-5-10(6-11(9)12(15)16)20(18,19)14-7-13(2,17)8-14/h4-6,17H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyROOZHZBWFVGRKJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.70
Rot. Bonds4

About 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid

2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215626) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215626
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CC(C)(O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-9-4-5-10(6-11(9)12(15)16)20(18,19)14-7-13(2,17)8-14/h4-6,17H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyROOZHZBWFVGRKJ-UHFFFAOYSA-N
XLogP0.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 59296096
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
CID 166253772
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
5-chlorosulfonyl-2-ethylbenzoic acid
CID 55280877
1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 107215582
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213011
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid (CID 107215626) is 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid is CCc1ccc(S(=O)(=O)N2CC(C)(O)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is ROOZHZBWFVGRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-9-4-5-10(6-11(9)12(15)16)20(18,19)14-7-13(2,17)8-14/h4-6,17H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid?
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).