3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C13H15FN4O2S — CID 106089556

IUPAC3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccnn2)cc(CN)c1F
InChIInChI=1S/C13H15FN4O2S/c1-9-5-12(6-10(7-15)13(9)14)21(19,20)17-8-11-3-2-4-16-18-11/h2-6,17H,7-8,15H2,1H3
InChIKeyQUSAYTPQEWGIES-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.86
Rot. Bonds5

About 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106089556) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106089556
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccnn2)cc(CN)c1F
InChIInChI=1S/C13H15FN4O2S/c1-9-5-12(6-10(7-15)13(9)14)21(19,20)17-8-11-3-2-4-16-18-11/h2-6,17H,7-8,15H2,1H3
InChIKeyQUSAYTPQEWGIES-UHFFFAOYSA-N
XLogP0.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.86
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-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106089556) is 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2cccnn2)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is QUSAYTPQEWGIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-9-5-12(6-10(7-15)13(9)14)21(19,20)17-8-11-3-2-4-16-18-11/h2-6,17H,7-8,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 0.86, 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-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).