5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C24H13ClF4N6O3S2 — CID 56601781

About 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 56601781) has the molecular formula C24H13ClF4N6O3S2 and a molecular weight of 608.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 56601781
• Molecular Formula: C24H13ClF4N6O3S2
• Molecular Weight: 608.99 g/mol
• Exact Mass: 608.01
• IUPAC Name: 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3cccc(C(F)(F)F)n3)cc2-c2ccnnc2)cc1F
• InChI: InChI=1S/C24H13ClF4N6O3S2/c25-16-9-21(40(36,37)35-23-34-32-12-39-23)17(26)10-20(16)38-19-5-4-13(8-15(19)14-6-7-30-31-11-14)18-2-1-3-22(33-18)24(27,28)29/h1-12H,(H,34,35)
• InChIKey: ZPBGVZPVHKYKSJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 119.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 56601781) is 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(-c3cccc(C(F)(F)F)n3)cc2-c2ccnnc2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is ZPBGVZPVHKYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF4N6O3S2/c25-16-9-21(40(36,37)35-23-34-32-12-39-23)17(26)10-20(16)38-19-5-4-13(8-15(19)14-6-7-30-31-11-14)18-2-1-3-22(33-18)24(27,28)29/h1-12H,(H,34,35).

What are the key properties of 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 608.99 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56601781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).