3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C12H12F2N4O2S — CID 106089495

IUPAC3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)NCc2cccnn2)c1F
InChIInChI=1S/C12H12F2N4O2S/c13-10-3-4-11(12(14)9(10)6-15)21(19,20)17-7-8-2-1-5-16-18-8/h1-5,17H,6-7,15H2
InChIKeyNNJABPXHPIEYHC-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.69
Rot. Bonds5

About 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106089495) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106089495
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)NCc2cccnn2)c1F
InChIInChI=1S/C12H12F2N4O2S/c13-10-3-4-11(12(14)9(10)6-15)21(19,20)17-7-8-2-1-5-16-18-8/h1-5,17H,6-7,15H2
InChIKeyNNJABPXHPIEYHC-UHFFFAOYSA-N
XLogP0.69
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106089495) is 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1c(F)ccc(S(=O)(=O)NCc2cccnn2)c1F.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is NNJABPXHPIEYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c13-10-3-4-11(12(14)9(10)6-15)21(19,20)17-7-8-2-1-5-16-18-8/h1-5,17H,6-7,15H2.
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide has a molecular weight of 314.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).