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

C18H10F5N5O3S2 — CID 46840947

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

2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46840947) has the molecular formula C18H10F5N5O3S2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 46840947
• Molecular Formula: C18H10F5N5O3S2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.01
• IUPAC Name: 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH]2)cc1F
• InChI: InChI=1S/C18H10F5N5O3S2/c19-11-7-16(33(29,30)28-17-24-8-26-32-17)12(20)6-15(11)31-14-2-1-9(18(21,22)23)5-10(14)13-3-4-25-27-13/h1-8H,(H,25,27)(H,24,26,28)
• InChIKey: VLZURVMHDQFWDF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46840947) is 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH]2)cc1F.

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

The InChIKey is VLZURVMHDQFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N5O3S2/c19-11-7-16(33(29,30)28-17-24-8-26-32-17)12(20)6-15(11)31-14-2-1-9(18(21,22)23)5-10(14)13-3-4-25-27-13/h1-8H,(H,25,27)(H,24,26,28).

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

2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 503.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46840947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).