4-(pyridin-3-ylmethylsulfamoyl)benzoic acid

C13H12N2O4S — CID 764036

IUPAC4-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-3-5-12(6-4-11)20(18,19)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyJXYSMZVLUUJKDF-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.26
Rot. Bonds5

About 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid

4-(pyridin-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 764036) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylsulfamoyl)benzoic acid
PubChem CID764036
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-3-5-12(6-4-11)20(18,19)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyJXYSMZVLUUJKDF-UHFFFAOYSA-N
XLogP1.26
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
4-Acetyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 746813
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-[[4-(Pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
CID 4848534
4-[(4-Pyridin-2-ylpiperazin-1-yl)sulfonyl]benzoic acid
CID 6462902
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
8-[(4-Methylphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262221
3-Pyridinecarboxylic acid, 4-methylbenzenesulfonate (1:1)
CID 175822
1-(4-methylbenzenesulfonyl)-1H-pyrrole-3-carboxylic acid
CID 2724693
Torsemide Carboxylic Acid
CID 14475218

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid (CID 764036) is 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is JXYSMZVLUUJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(17)11-3-5-12(6-4-11)20(18,19)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2,(H,16,17).
What are the key properties of 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
4-(pyridin-3-ylmethylsulfamoyl)benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 764036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).