5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid

C10H12BrNO6S — CID 107215678

IUPAC5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1
InChIInChI=1S/C10H12BrNO6S/c1-2-10(15)4-12(5-10)19(16,17)7-3-6(9(13)14)18-8(7)11/h3,15H,2,4-5H2,1H3,(H,13,14)
InChIKeyANYQPZGZPJMDFC-UHFFFAOYSA-N
MW354.18 g/mol
LogP0.89
Rot. Bonds4

About 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid

5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid (PubChem CID 107215678) has the molecular formula C10H12BrNO6S and a molecular weight of 354.18 g/mol. Its IUPAC name is 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
PubChem CID107215678
Molecular FormulaC10H12BrNO6S
Molecular Weight354.18 g/mol
Exact Mass352.96
IUPAC Name5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
SMILESCCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1
InChIInChI=1S/C10H12BrNO6S/c1-2-10(15)4-12(5-10)19(16,17)7-3-6(9(13)14)18-8(7)11/h3,15H,2,4-5H2,1H3,(H,13,14)
InChIKeyANYQPZGZPJMDFC-UHFFFAOYSA-N
XLogP0.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215834
5-bromo-4-(2,6-dimethylmorpholin-4-yl)sulfonylfuran-2-carboxylic acid
CID 62804157
4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
CID 107215687
5-bromo-4-(3-oxopiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 62804167
5-bromo-4-[(1-hydroxycyclohexyl)methylsulfamoyl]furan-2-carboxylic acid
CID 65105358
5-bromo-4-(3,3-dimethylmorpholin-4-yl)sulfonylfuran-2-carboxylic acid
CID 62828667
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 107215709
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-bromofuran-2-carboxylic acid
CID 65319120
5-bromo-4-(dimethylsulfamoyl)furan-2-carboxylic acid
CID 62805600
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid (CID 107215678) is 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid is CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2Br)C1.
What is the InChIKey of 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
The InChIKey is ANYQPZGZPJMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO6S/c1-2-10(15)4-12(5-10)19(16,17)7-3-6(9(13)14)18-8(7)11/h3,15H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid?
5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid has a molecular weight of 354.18 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 107215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).