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

C13H16BrNO5S — CID 107215687

IUPAC4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)C1
InChIInChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)10-5-9(12(16)17)4-8(2)11(10)14/h4-5,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyNDLLHADHAKFJJK-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.60
Rot. Bonds4

About 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid

4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid (PubChem CID 107215687) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
PubChem CID107215687
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)C1
InChIInChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)10-5-9(12(16)17)4-8(2)11(10)14/h4-5,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyNDLLHADHAKFJJK-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-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 107215709
5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215678
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 114362165
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
4-bromo-3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773970
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 114362746
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 107215693
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid (CID 107215687) is 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid is CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(C)c2Br)C1.
What is the InChIKey of 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid?
The InChIKey is NDLLHADHAKFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-3-13(18)6-15(7-13)21(19,20)10-5-9(12(16)17)4-8(2)11(10)14/h4-5,18H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid?
4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-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 4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid is sourced from PubChem (CID 107215687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).