5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid

C11H12BrFN2O5S — CID 43375019

IUPAC5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H12BrFN2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVZKIIFMWTRUWNW-UHFFFAOYSA-N
MW383.20 g/mol
LogP0.65
Rot. Bonds5

About 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid

5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 43375019) has the molecular formula C11H12BrFN2O5S and a molecular weight of 383.20 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID43375019
Molecular FormulaC11H12BrFN2O5S
Molecular Weight383.20 g/mol
Exact Mass381.96
IUPAC Name5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESCNC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C11H12BrFN2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVZKIIFMWTRUWNW-UHFFFAOYSA-N
XLogP0.65
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid (CID 43375019) is 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid is CNC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is VZKIIFMWTRUWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O5S/c1-14-9(16)5-15(2)21(19,20)8-4-6(12)3-7(10(8)13)11(17)18/h3-4H,5H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid?
5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 383.20 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 43375019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).