6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

C22H16F5NO4S — CID 145207531

About 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine

6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207531) has the molecular formula C22H16F5NO4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 145207531
• Molecular Formula: C22H16F5NO4S
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.07
• IUPAC Name: 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: COc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)c1F
• InChI: InChI=1S/C22H16F5NO4S/c1-31-20-12-15(23)11-17(21(20)24)13-5-6-19-18(9-13)28(7-8-32-19)33(29,30)16-4-2-3-14(10-16)22(25,26)27/h2-6,9-12H,7-8H2,1H3
• InChIKey: ZXRXIFAAABXDEP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207531) is 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is COc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO3)c1F.

What is the InChIKey of 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is ZXRXIFAAABXDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5NO4S/c1-31-20-12-15(23)11-17(21(20)24)13-5-6-19-18(9-13)28(7-8-32-19)33(29,30)16-4-2-3-14(10-16)22(25,26)27/h2-6,9-12H,7-8H2,1H3.

What are the key properties of 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine?

6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 485.43 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).