3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C12H13FN4O2S — CID 106895517

IUPAC3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cccnn2)ccc1F
InChIInChI=1S/C12H13FN4O2S/c13-12-4-3-11(6-9(12)7-14)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2
InChIKeyPVUFYESSDGGUTE-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.55
Rot. Bonds5

About 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106895517) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106895517
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cccnn2)ccc1F
InChIInChI=1S/C12H13FN4O2S/c13-12-4-3-11(6-9(12)7-14)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2
InChIKeyPVUFYESSDGGUTE-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 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106895517) is 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCc2cccnn2)ccc1F.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is PVUFYESSDGGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c13-12-4-3-11(6-9(12)7-14)20(18,19)16-8-10-2-1-5-15-17-10/h1-6,16H,7-8,14H2.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-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 3-(aminomethyl)-4-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106895517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).