5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid

C11H11BrFNO6S — CID 43714240

IUPAC5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H11BrFNO6S/c1-5(11(17)20-2)14-21(18,19)8-4-6(12)3-7(9(8)13)10(15)16/h3-5,14H,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyNVYMTNLWTRCMOF-YFKPBYRVSA-N
MW384.18 g/mol
LogP1.13
Rot. Bonds5

About 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid

5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 43714240) has the molecular formula C11H11BrFNO6S and a molecular weight of 384.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
PubChem CID43714240
Molecular FormulaC11H11BrFNO6S
Molecular Weight384.18 g/mol
Exact Mass382.95
IUPAC Name5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(=O)[C@H](C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H11BrFNO6S/c1-5(11(17)20-2)14-21(18,19)8-4-6(12)3-7(9(8)13)10(15)16/h3-5,14H,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyNVYMTNLWTRCMOF-YFKPBYRVSA-N
XLogP1.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

Analyze 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759163
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 43665893
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid (CID 43714240) is 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid is COC(=O)[C@H](C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is NVYMTNLWTRCMOF-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H11BrFNO6S/c1-5(11(17)20-2)14-21(18,19)8-4-6(12)3-7(9(8)13)10(15)16/h3-5,14H,1-2H3,(H,15,16)/t5-/m0/s1.
What are the key properties of 5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 384.18 g/mol, XLogP of 1.13, 5 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-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 43714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).