3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid

C10H10BrNO6S — CID 28540514

IUPAC3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H10BrNO6S/c1-18-9(13)5-12-19(16,17)8-3-2-6(10(14)15)4-7(8)11/h2-4,12H,5H2,1H3,(H,14,15)
InChIKeyRQMNLXNYACKUPT-UHFFFAOYSA-N
MW352.16 g/mol
LogP0.60
Rot. Bonds5

About 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid

3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid (PubChem CID 28540514) has the molecular formula C10H10BrNO6S and a molecular weight of 352.16 g/mol. Its IUPAC name is 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
PubChem CID28540514
Molecular FormulaC10H10BrNO6S
Molecular Weight352.16 g/mol
Exact Mass350.94
IUPAC Name3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H10BrNO6S/c1-18-9(13)5-12-19(16,17)8-3-2-6(10(14)15)4-7(8)11/h2-4,12H,5H2,1H3,(H,14,15)
InChIKeyRQMNLXNYACKUPT-UHFFFAOYSA-N
XLogP0.60
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
methyl 2-[(2,5-dibromophenyl)sulfonylamino]acetate
CID 43404988
3-bromo-4-(dimethylaminosulfamoyl)benzoic acid
CID 83004570
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
4-[2-(2-amino-2-oxoethoxy)ethylsulfamoyl]-3-bromobenzoic acid
CID 104655952
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-4-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390601
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid (CID 28540514) is 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid is COC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The InChIKey is RQMNLXNYACKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO6S/c1-18-9(13)5-12-19(16,17)8-3-2-6(10(14)15)4-7(8)11/h2-4,12H,5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid has a molecular weight of 352.16 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 28540514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).