4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C21H17F3N6O3S2 — CID 71711176

About 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711176) has the molecular formula C21H17F3N6O3S2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 71711176
• Molecular Formula: C21H17F3N6O3S2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.08
• IUPAC Name: 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• SMILES: Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
• InChI: InChI=1S/C21H17F3N6O3S2/c1-29-16(6-7-26-29)15-10-13(21(22,23)24)2-4-17(15)30-8-9-33-19-11-14(3-5-18(19)30)35(31,32)28-20-25-12-27-34-20/h2-7,10-12H,8-9H2,1H3,(H,25,27,28)
• InChIKey: ZRWPQWBCQJFRQE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711176) is 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21.

What is the InChIKey of 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The InChIKey is ZRWPQWBCQJFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3S2/c1-29-16(6-7-26-29)15-10-13(21(22,23)24)2-4-17(15)30-8-9-33-19-11-14(3-5-18(19)30)35(31,32)28-20-25-12-27-34-20/h2-7,10-12H,8-9H2,1H3,(H,25,27,28).

What are the key properties of 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 522.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).