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

C12H12F2N4O2S — CID 106089504

IUPAC5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(F)c(F)c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C12H12F2N4O2S/c13-10-4-8(6-15)5-11(12(10)14)21(19,20)17-7-9-2-1-3-16-18-9/h1-5,17H,6-7,15H2
InChIKeyCGTVHSZLXLRCHL-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.69
Rot. Bonds5

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

5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106089504) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106089504
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(F)c(F)c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C12H12F2N4O2S/c13-10-4-8(6-15)5-11(12(10)14)21(19,20)17-7-9-2-1-3-16-18-9/h1-5,17H,6-7,15H2
InChIKeyCGTVHSZLXLRCHL-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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106089504) is 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1cc(F)c(F)c(S(=O)(=O)NCc2cccnn2)c1.
What is the InChIKey of 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is CGTVHSZLXLRCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c13-10-4-8(6-15)5-11(12(10)14)21(19,20)17-7-9-2-1-3-16-18-9/h1-5,17H,6-7,15H2.
What are the key properties of 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2,3-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 5-(aminomethyl)-2,3-difluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).