3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide

C12H11ClFN3O3S — CID 58042287

IUPAC3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCOCN(c1cccnn1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O3S/c1-20-8-17(12-3-2-6-15-16-12)21(18,19)9-4-5-11(14)10(13)7-9/h2-7H,8H2,1H3
InChIKeyGJEKZMNTRGNVNX-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.07
Rot. Bonds5

About 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide

3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 58042287) has the molecular formula C12H11ClFN3O3S and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID58042287
Molecular FormulaC12H11ClFN3O3S
Molecular Weight331.76 g/mol
Exact Mass331.02
IUPAC Name3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCOCN(c1cccnn1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN3O3S/c1-20-8-17(12-3-2-6-15-16-12)21(18,19)9-4-5-11(14)10(13)7-9/h2-7H,8H2,1H3
InChIKeyGJEKZMNTRGNVNX-UHFFFAOYSA-N
XLogP2.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide 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-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide (CID 58042287) is 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide is COCN(c1cccnn1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is GJEKZMNTRGNVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O3S/c1-20-8-17(12-3-2-6-15-16-12)21(18,19)9-4-5-11(14)10(13)7-9/h2-7H,8H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide?
3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 331.76 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(methoxymethyl)-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 58042287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).