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

C12H13FN4O2S — CID 106089472

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(F)c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C12H13FN4O2S/c13-11-4-3-9(7-14)6-12(11)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2
InChIKeyJEELJESECIAQBF-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.55
Rot. Bonds5

About 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106089472) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106089472
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(F)c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C12H13FN4O2S/c13-11-4-3-9(7-14)6-12(11)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2
InChIKeyJEELJESECIAQBF-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 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106089472) is 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1ccc(F)c(S(=O)(=O)NCc2cccnn2)c1.
What is the InChIKey of 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is JEELJESECIAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-11-4-3-9(7-14)6-12(11)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2.
What are the key properties of 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2-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 5-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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