2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C12H13FN4O2S — CID 106895526

IUPAC2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)cccc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C12H13FN4O2S/c13-11-4-1-5-12(10(11)7-14)20(18,19)16-8-9-3-2-6-15-17-9/h1-6,16H,7-8,14H2
InChIKeyHIXYZYDSQUMNHY-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.55
Rot. Bonds5

About 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106895526) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106895526
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)cccc1S(=O)(=O)NCc1cccnn1
InChIInChI=1S/C12H13FN4O2S/c13-11-4-1-5-12(10(11)7-14)20(18,19)16-8-9-3-2-6-15-17-9/h1-6,16H,7-8,14H2
InChIKeyHIXYZYDSQUMNHY-UHFFFAOYSA-N
XLogP0.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106895526) is 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1c(F)cccc1S(=O)(=O)NCc1cccnn1.
What is the InChIKey of 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is HIXYZYDSQUMNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-11-4-1-5-12(10(11)7-14)20(18,19)16-8-9-3-2-6-15-17-9/h1-6,16H,7-8,14H2.
What are the key properties of 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide has a molecular weight of 296.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106895526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).