3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid

C13H11BrN2O4S — CID 4112319

IUPAC3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCc2ccccn2)c1
InChIInChI=1S/C13H11BrN2O4S/c14-10-5-9(13(17)18)6-12(7-10)21(19,20)16-8-11-3-1-2-4-15-11/h1-7,16H,8H2,(H,17,18)
InChIKeyMLFYWVLQADFOMY-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.02
Rot. Bonds5

About 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid

3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 4112319) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid
PubChem CID4112319
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NCc2ccccn2)c1
InChIInChI=1S/C13H11BrN2O4S/c14-10-5-9(13(17)18)6-12(7-10)21(19,20)16-8-11-3-1-2-4-15-11/h1-7,16H,8H2,(H,17,18)
InChIKeyMLFYWVLQADFOMY-UHFFFAOYSA-N
XLogP2.02
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-ethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 25041295
N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109064805
N-benzyl-N-methyl-3-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109064675
4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
4-(pyridin-2-ylmethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 40665030
N-(pyridin-4-ylmethyl)-3-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109064781
3-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 16795667
3-amino-4-ethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 43257796
3-(2,3-dihydroindole-1-carbonyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 109064798
N-(3-methylbutyl)-3-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109064786
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid (CID 4112319) is 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is MLFYWVLQADFOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-10-5-9(13(17)18)6-12(7-10)21(19,20)16-8-11-3-1-2-4-15-11/h1-7,16H,8H2,(H,17,18).
What are the key properties of 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid?
3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pyridin-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 4112319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).