3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H13F3N6O4S2 — CID 46841080

About 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841080) has the molecular formula C20H13F3N6O4S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 46841080
• Molecular Formula: C20H13F3N6O4S2
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.04
• IUPAC Name: 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
• InChI: InChI=1S/C20H13F3N6O4S2/c1-29-16(6-7-26-29)15-9-13(33-20(21,22)23)2-4-18(15)32-17-5-3-14(8-12(17)10-24)35(30,31)28-19-25-11-27-34-19/h2-9,11H,1H3,(H,25,27,28)
• InChIKey: PFIMEBYXMCUTOU-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 132.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841080) is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.

What is the InChIKey of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is PFIMEBYXMCUTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O4S2/c1-29-16(6-7-26-29)15-9-13(33-20(21,22)23)2-4-18(15)32-17-5-3-14(8-12(17)10-24)35(30,31)28-19-25-11-27-34-19/h2-9,11H,1H3,(H,25,27,28).

What are the key properties of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 522.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).