3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H13F3N6O3S2 — CID 57494822

About 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 57494822) has the molecular formula C20H13F3N6O3S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 57494822
• Molecular Formula: C20H13F3N6O3S2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.04
• IUPAC Name: 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
• InChI: InChI=1S/C20H13F3N6O3S2/c1-11-16(9-26-28-11)15-7-13(20(21,22)23)2-4-18(15)32-17-5-3-14(6-12(17)8-24)34(30,31)29-19-25-10-27-33-19/h2-7,9-10H,1H3,(H,26,28)(H,25,27,29)
• InChIKey: WQSUNLAAABNZKE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 57494822) is 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.

What is the InChIKey of 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is WQSUNLAAABNZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3S2/c1-11-16(9-26-28-11)15-7-13(20(21,22)23)2-4-18(15)32-17-5-3-14(6-12(17)8-24)34(30,31)29-19-25-10-27-33-19/h2-7,9-10H,1H3,(H,26,28)(H,25,27,29).

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

3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 506.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 57494822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).