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

C22H17F3N6O3S2 — CID 71712118

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

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71712118) has the molecular formula C22H17F3N6O3S2 and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-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-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 71712118
• Molecular Formula: C22H17F3N6O3S2
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.08
• IUPAC Name: 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• SMILES: Nc1cc(-c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)ccn1
• InChI: InChI=1S/C22H17F3N6O3S2/c23-22(24,25)14-1-3-17(16(10-14)13-5-6-27-20(26)9-13)31-7-8-34-19-11-15(2-4-18(19)31)36(32,33)30-21-28-12-29-35-21/h1-6,9-12H,7-8H2,(H2,26,27)(H,28,29,30)
• InChIKey: OEIJXNGSQJJFRS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-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-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71712118) is 4-[2-(2-amino-4-pyridinyl)-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-amino-4-pyridinyl)-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-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is Nc1cc(-c2cc(C(F)(F)F)ccc2N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)ccn1.

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

The InChIKey is OEIJXNGSQJJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3S2/c23-22(24,25)14-1-3-17(16(10-14)13-5-6-27-20(26)9-13)31-7-8-34-19-11-15(2-4-18(19)31)36(32,33)30-21-28-12-29-35-21/h1-6,9-12H,7-8H2,(H2,26,27)(H,28,29,30).

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

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 534.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71712118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).