4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide

C12H12ClFN4O2S — CID 106084237

IUPAC4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2cccnn2)cc(F)c1Cl
InChIInChI=1S/C12H12ClFN4O2S/c1-15-7-8-5-9(6-10(14)12(8)13)21(19,20)18-11-3-2-4-16-17-11/h2-6,15H,7H2,1H3,(H,17,18)
InChIKeyIXVFILLFIRCMRR-UHFFFAOYSA-N
MW330.77 g/mol
LogP1.79
Rot. Bonds5

About 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide

4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 106084237) has the molecular formula C12H12ClFN4O2S and a molecular weight of 330.77 g/mol. Its IUPAC name is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID106084237
Molecular FormulaC12H12ClFN4O2S
Molecular Weight330.77 g/mol
Exact Mass330.04
IUPAC Name4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2cccnn2)cc(F)c1Cl
InChIInChI=1S/C12H12ClFN4O2S/c1-15-7-8-5-9(6-10(14)12(8)13)21(19,20)18-11-3-2-4-16-17-11/h2-6,15H,7H2,1H3,(H,17,18)
InChIKeyIXVFILLFIRCMRR-UHFFFAOYSA-N
XLogP1.79
TPSA83.98 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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide (CID 106084237) is 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide is CNCc1cc(S(=O)(=O)Nc2cccnn2)cc(F)c1Cl.
What is the InChIKey of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is IXVFILLFIRCMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S/c1-15-7-8-5-9(6-10(14)12(8)13)21(19,20)18-11-3-2-4-16-17-11/h2-6,15H,7H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 330.77 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 106084237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).