1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

C21H15F3N6O2S2 — CID 73353621

About 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide

1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (PubChem CID 73353621) has the molecular formula C21H15F3N6O2S2 and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
• PubChem CID: 73353621
• Molecular Formula: C21H15F3N6O2S2
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.07
• IUPAC Name: 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide
• SMILES: Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn[nH]2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
• InChI: InChI=1S/C21H15F3N6O2S2/c1-30-10-17(14-4-2-12(21(22,23)24)8-16(14)18-6-7-26-28-18)15-5-3-13(9-19(15)30)34(31,32)29-20-25-11-27-33-20/h2-11H,1H3,(H,26,28)(H,25,27,29)
• InChIKey: YYRBFUWOMPFRFY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?

The IUPAC name of 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide (CID 73353621) is 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide.

What is the SMILES notation for 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?

The canonical SMILES for 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is Cn1cc(-c2ccc(C(F)(F)F)cc2-c2ccn[nH]2)c2ccc(S(=O)(=O)Nc3ncns3)cc21.

What is the InChIKey of 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?

The InChIKey is YYRBFUWOMPFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S2/c1-30-10-17(14-4-2-12(21(22,23)24)8-16(14)18-6-7-26-28-18)15-5-3-13(9-19(15)30)34(31,32)29-20-25-11-27-33-20/h2-11H,1H3,(H,26,28)(H,25,27,29).

What are the key properties of 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide?

1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide has a molecular weight of 504.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide is sourced from PubChem (CID 73353621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).