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

C13H11FN2O4S — CID 79177916

IUPAC3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
SMILESCN(c1cccnc1)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H11FN2O4S/c1-16(10-3-2-6-15-8-10)21(19,20)12-5-4-9(13(17)18)7-11(12)14/h2-8H,1H3,(H,17,18)
InChIKeyKJKKMSCOYLIONN-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.74
Rot. Bonds4

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

3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid (PubChem CID 79177916) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
PubChem CID79177916
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
SMILESCN(c1cccnc1)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H11FN2O4S/c1-16(10-3-2-6-15-8-10)21(19,20)12-5-4-9(13(17)18)7-11(12)14/h2-8H,1H3,(H,17,18)
InChIKeyKJKKMSCOYLIONN-UHFFFAOYSA-N
XLogP1.74
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934697
4-fluoro-N,3-dimethyl-N-pyridin-3-ylbenzenesulfonamide
CID 110752600
5-amino-2-bromo-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 65206750
4-tert-butyl-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 110752641
4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187636
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-[(2-fluoro-3-methylphenyl)sulfonyl-methylamino]benzoic acid
CID 138044023
N-methyl-N-[4-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10066599
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
3-fluoro-4-methyl-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 43510389

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid (CID 79177916) is 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid is CN(c1cccnc1)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is KJKKMSCOYLIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-16(10-3-2-6-15-8-10)21(19,20)12-5-4-9(13(17)18)7-11(12)14/h2-8H,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid?
3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 79177916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).