3-(pyridin-3-ylmethylsulfamoyl)benzoic acid

C13H12N2O4S — CID 2452319

IUPAC3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyNWCVQSMJDGOZBY-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.26
Rot. Bonds5

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

3-(pyridin-3-ylmethylsulfamoyl)benzoic acid (PubChem CID 2452319) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
PubChem CID2452319
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCc2cccnc2)c1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
InChIKeyNWCVQSMJDGOZBY-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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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid (CID 2452319) is 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCc2cccnc2)c1.
What is the InChIKey of 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
The InChIKey is NWCVQSMJDGOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17).
What are the key properties of 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid?
3-(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 3-(pyridin-3-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 2452319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).