4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid

C13H11BrN2O4S — CID 106934697

IUPAC4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
SMILESCN(c1ccncc1)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-16(10-4-6-15-7-5-10)21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-8H,1H3,(H,17,18)
InChIKeyWKNHAJCVXASWNR-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.37
Rot. Bonds4

About 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid

4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid (PubChem CID 106934697) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
PubChem CID106934697
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
SMILESCN(c1ccncc1)S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H11BrN2O4S/c1-16(10-4-6-15-7-5-10)21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-8H,1H3,(H,17,18)
InChIKeyWKNHAJCVXASWNR-UHFFFAOYSA-N
XLogP2.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N,4-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106936845
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
4-fluoro-2-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934695
3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
CID 79177916
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578
3-amino-2-bromo-5-chloro-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 106934484
5-amino-2-bromo-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 65206750
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
N,2-dimethyl-N-pyridin-4-ylbenzenesulfonamide
CID 106937622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid (CID 106934697) is 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid is CN(c1ccncc1)S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is WKNHAJCVXASWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-16(10-4-6-15-7-5-10)21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-8H,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid?
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).