5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid

C12H14BrFN2O4S — CID 61465047

IUPAC5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(NS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-16-3-2-8(6-16)15-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,17,18)
InChIKeyWBQZXPJGANISFU-UHFFFAOYSA-N
MW381.22 g/mol
LogP1.27
Rot. Bonds4

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

5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid (PubChem CID 61465047) has the molecular formula C12H14BrFN2O4S and a molecular weight of 381.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
PubChem CID61465047
Molecular FormulaC12H14BrFN2O4S
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(NS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-16-3-2-8(6-16)15-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,17,18)
InChIKeyWBQZXPJGANISFU-UHFFFAOYSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.27
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-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid (CID 61465047) is 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid is CN1CCC(NS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)C1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is WBQZXPJGANISFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O4S/c1-16-3-2-8(6-16)15-21(19,20)10-5-7(13)4-9(11(10)14)12(17)18/h4-5,8,15H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid?
5-bromo-2-fluoro-3-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 381.22 g/mol, XLogP of 1.27, 4 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-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 61465047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).