3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid

C13H13N3O4S — CID 106894941

IUPAC3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C13H13N3O4S/c17-13(18)11-4-1-3-10(7-11)9-21(19,20)15-8-12-5-2-6-14-16-12/h1-7,15H,8-9H2,(H,17,18)
InChIKeyVYHGTNDLIXCUHL-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.79
Rot. Bonds6

About 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid

3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid (PubChem CID 106894941) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
PubChem CID106894941
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C13H13N3O4S/c17-13(18)11-4-1-3-10(7-11)9-21(19,20)15-8-12-5-2-6-14-16-12/h1-7,15H,8-9H2,(H,17,18)
InChIKeyVYHGTNDLIXCUHL-UHFFFAOYSA-N
XLogP0.79
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106384516
3-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoylmethyl]benzoic acid
CID 63280975
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-[(2-methyl-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 79042788
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-[[(2,6-difluorophenyl)methylsulfonylamino]methyl]benzoic acid
CID 146090755
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945

Frequently Asked Questions

What is the IUPAC name of 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid (CID 106894941) is 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCc2cccnn2)c1.
What is the InChIKey of 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid?
The InChIKey is VYHGTNDLIXCUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(18)11-4-1-3-10(7-11)9-21(19,20)15-8-12-5-2-6-14-16-12/h1-7,15H,8-9H2,(H,17,18).
What are the key properties of 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid?
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 106894941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).