6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid

C12H11BrN2O5S — CID 63871848

IUPAC6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)S(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H11BrN2O5S/c1-15(7-9-3-4-10(13)20-9)21(18,19)11-5-2-8(6-14-11)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLFPQVTXOSLCERZ-UHFFFAOYSA-N
MW375.20 g/mol
LogP1.96
Rot. Bonds5

About 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid

6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid (PubChem CID 63871848) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid
PubChem CID63871848
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid
SMILESCN(Cc1ccc(Br)o1)S(=O)(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C12H11BrN2O5S/c1-15(7-9-3-4-10(13)20-9)21(18,19)11-5-2-8(6-14-11)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLFPQVTXOSLCERZ-UHFFFAOYSA-N
XLogP1.96
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid (CID 63871848) is 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid is CN(Cc1ccc(Br)o1)S(=O)(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid?
The InChIKey is LFPQVTXOSLCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c1-15(7-9-3-4-10(13)20-9)21(18,19)11-5-2-8(6-14-11)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid?
6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid has a molecular weight of 375.20 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63871848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).