5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

C21H12ClF4N5O4S — CID 71717481

IUPAC5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C21H12ClF4N5O4S/c22-15-9-19(36(32,33)31-20-27-5-1-6-28-20)16(23)10-18(15)34-17-3-2-13(35-21(24,25)26)8-14(17)12-4-7-29-30-11-12/h1-11H,(H,27,28,31)
InChIKeyZLHJMXHMXZOSQL-UHFFFAOYSA-N
MW541.87 g/mol
LogP5.22
Rot. Bonds7

About 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71717481) has the molecular formula C21H12ClF4N5O4S and a molecular weight of 541.87 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71717481
Molecular FormulaC21H12ClF4N5O4S
Molecular Weight541.87 g/mol
Exact Mass541.02
IUPAC Name5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C21H12ClF4N5O4S/c22-15-9-19(36(32,33)31-20-27-5-1-6-28-20)16(23)10-18(15)34-17-3-2-13(35-21(24,25)26)8-14(17)12-4-7-29-30-11-12/h1-11H,(H,27,28,31)
InChIKeyZLHJMXHMXZOSQL-UHFFFAOYSA-N
XLogP5.22
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-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 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 71717481) is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ncccn1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZLHJMXHMXZOSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N5O4S/c22-15-9-19(36(32,33)31-20-27-5-1-6-28-20)16(23)10-18(15)34-17-3-2-13(35-21(24,25)26)8-14(17)12-4-7-29-30-11-12/h1-11H,(H,27,28,31).
What are the key properties of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 541.87 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71717481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).