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

C12H12ClFN4O2S — CID 106089555

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cccnn2)cc(F)c1Cl
InChIInChI=1S/C12H12ClFN4O2S/c13-12-8(6-15)4-10(5-11(12)14)21(19,20)17-7-9-2-1-3-16-18-9/h1-5,17H,6-7,15H2
InChIKeyPCHQSQSIAYHXSF-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.21
Rot. Bonds5

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

3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106089555) has the molecular formula C12H12ClFN4O2S and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106089555
Molecular FormulaC12H12ClFN4O2S
Molecular Weight330.77 g/mol
Exact Mass330.04
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2cccnn2)cc(F)c1Cl
InChIInChI=1S/C12H12ClFN4O2S/c13-12-8(6-15)4-10(5-11(12)14)21(19,20)17-7-9-2-1-3-16-18-9/h1-5,17H,6-7,15H2
InChIKeyPCHQSQSIAYHXSF-UHFFFAOYSA-N
XLogP1.21
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106089555) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCc2cccnn2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is PCHQSQSIAYHXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S/c13-12-8(6-15)4-10(5-11(12)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 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide has a molecular weight of 330.77 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106089555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).