5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid

C11H11BrFNO6S — CID 43665893

IUPAC5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H11BrFNO6S/c1-20-9(15)2-3-14-21(18,19)8-5-6(12)4-7(10(8)13)11(16)17/h4-5,14H,2-3H2,1H3,(H,16,17)
InChIKeyCZPQBEQNSVQVDO-UHFFFAOYSA-N
MW384.18 g/mol
LogP1.13
Rot. Bonds6

About 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid

5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid (PubChem CID 43665893) has the molecular formula C11H11BrFNO6S and a molecular weight of 384.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
PubChem CID43665893
Molecular FormulaC11H11BrFNO6S
Molecular Weight384.18 g/mol
Exact Mass382.95
IUPAC Name5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H11BrFNO6S/c1-20-9(15)2-3-14-21(18,19)8-5-6(12)4-7(10(8)13)11(16)17/h4-5,14H,2-3H2,1H3,(H,16,17)
InChIKeyCZPQBEQNSVQVDO-UHFFFAOYSA-N
XLogP1.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759163
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]propanoate
CID 60652067
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
3-[(3-methoxy-3-oxopropyl)sulfamoyl]pyridine-4-carboxylic acid
CID 114271127
5-bromo-2-fluoro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176900
methyl 3-[(5-amino-2-fluorophenyl)sulfonylamino]propanoate
CID 43665947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid (CID 43665893) is 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid is COC(=O)CCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid?
The InChIKey is CZPQBEQNSVQVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO6S/c1-20-9(15)2-3-14-21(18,19)8-5-6(12)4-7(10(8)13)11(16)17/h4-5,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid?
5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid has a molecular weight of 384.18 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43665893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).