5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid

C13H17NO5S — CID 107215896

IUPAC5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-8-3-9(2)12(4-11(8)13(16)17)20(18,19)14-5-10(6-14)7-15/h3-4,10,15H,5-7H2,1-2H3,(H,16,17)
InChIKeyPEMMGINHAURPQO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.61
Rot. Bonds4

About 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid

5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (PubChem CID 107215896) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
PubChem CID107215896
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-8-3-9(2)12(4-11(8)13(16)17)20(18,19)14-5-10(6-14)7-15/h3-4,10,15H,5-7H2,1-2H3,(H,16,17)
InChIKeyPEMMGINHAURPQO-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dimethyl-5-(4-morpholinylsulfonyl)benzoic acid
CID 699559
5-[(Diethylamino)sulfonyl]-2-methylbenzoic acid
CID 871288
3,4-Dimethyl-5-sulfamoylbenzoic acid
CID 2994209
2,4-Dimethyl-5-sulfamoylbenzoic acid
CID 16776875
5-(Chlorosulfonyl)-2,4-dimethylbenzoic acid
CID 16777525
3,4-Dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 4962403
3-[(Diethylamino)sulfonyl]-4-methylbenzoic acid
CID 767891
2,3-Dimethyl-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 100688065
3-[2-Fluoroethyl(methyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 138017889
5-(Dipropylsulfamoyl)-3-fluoro-2-methylbenzoic acid
CID 20505919
2-(Fluoromethyl)-4-formyl-5-sulfamoylbenzoic acid
CID 22101348
5-(Dimethylsulfamoyl)-4-fluoro-2-propan-2-ylbenzoic acid
CID 54253980

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid (CID 107215896) is 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N2CC(CO)C2)cc1C(=O)O.
What is the InChIKey of 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is PEMMGINHAURPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-8-3-9(2)12(4-11(8)13(16)17)20(18,19)14-5-10(6-14)7-15/h3-4,10,15H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid?
5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107215896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).