3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid

C13H16BrNO5S — CID 107215650

IUPAC3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(Br)c(C)c(C(=O)O)c2)C1
InChIInChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)9-4-10(12(16)17)8(2)11(14)5-9/h4-5,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyXRYVCGKKPXQKNX-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.60
Rot. Bonds4

About 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid

3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid (PubChem CID 107215650) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
PubChem CID107215650
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(Br)c(C)c(C(=O)O)c2)C1
InChIInChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)9-4-10(12(16)17)8(2)11(14)5-9/h4-5,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyXRYVCGKKPXQKNX-UHFFFAOYSA-N
XLogP1.60
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 79575723
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 107215859
1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylazetidin-3-ol
CID 106606344
4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
CID 107215687
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215678
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid (CID 107215650) is 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid is CCC1(O)CN(S(=O)(=O)c2cc(Br)c(C)c(C(=O)O)c2)C1.
What is the InChIKey of 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid?
The InChIKey is XRYVCGKKPXQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)9-4-10(12(16)17)8(2)11(14)5-9/h4-5,18H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid?
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 107215650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).