5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C33H23Cl2F2N5O5S2 — CID 58042249

About 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 58042249) has the molecular formula C33H23Cl2F2N5O5S2 and a molecular weight of 742.61 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 58042249
• Molecular Formula: C33H23Cl2F2N5O5S2
• Molecular Weight: 742.61 g/mol
• Exact Mass: 741.05
• IUPAC Name: 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3cc(-c4ccccc4F)c(Cl)cc3-c3ccnnc3)cc2F)c(OC)c1
• InChI: InChI=1S/C33H23Cl2F2N5O5S2/c1-45-21-8-7-20(29(11-21)46-2)17-42(33-41-40-18-48-33)49(43,44)32-14-26(35)31(15-28(32)37)47-30-13-24(22-5-3-4-6-27(22)36)25(34)12-23(30)19-9-10-38-39-16-19/h3-16,18H,17H2,1-2H3
• InChIKey: DUMCOJAQLQBOJN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 116.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.61
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 58042249) is 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nncs2)S(=O)(=O)c2cc(Cl)c(Oc3cc(-c4ccccc4F)c(Cl)cc3-c3ccnnc3)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is DUMCOJAQLQBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F2N5O5S2/c1-45-21-8-7-20(29(11-21)46-2)17-42(33-41-40-18-48-33)49(43,44)32-14-26(35)31(15-28(32)37)47-30-13-24(22-5-3-4-6-27(22)36)25(34)12-23(30)19-9-10-38-39-16-19/h3-16,18H,17H2,1-2H3.

What are the key properties of 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 742.61 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58042249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).