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

C21H14Cl2F3NO3S — CID 145207664

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

6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207664) has the molecular formula C21H14Cl2F3NO3S and a molecular weight of 488.31 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 145207664
• Molecular Formula: C21H14Cl2F3NO3S
• Molecular Weight: 488.31 g/mol
• Exact Mass: 487.00
• IUPAC Name: 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3c(Cl)cccc3Cl)cc21
• InChI: InChI=1S/C21H14Cl2F3NO3S/c22-16-5-2-6-17(23)20(16)13-7-8-19-18(11-13)27(9-10-30-19)31(28,29)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12H,9-10H2
• InChIKey: XLEDGYBNQPYEHE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.31
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 145207664) is 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3c(Cl)cccc3Cl)cc21.

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

The InChIKey is XLEDGYBNQPYEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO3S/c22-16-5-2-6-17(23)20(16)13-7-8-19-18(11-13)27(9-10-30-19)31(28,29)15-4-1-3-14(12-15)21(24,25)26/h1-8,11-12H,9-10H2.

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

6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 488.31 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).