3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol

C24H20F6N2O4S — CID 138596322

About 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol

3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol (PubChem CID 138596322) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
• PubChem CID: 138596322
• Molecular Formula: C24H20F6N2O4S
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.10
• IUPAC Name: 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(CCCO)Oc2ccc(-c3cccc(C(F)(F)F)n3)cc21
• InChI: InChI=1S/C24H20F6N2O4S/c25-23(26,27)16-4-1-6-18(13-16)37(34,35)32-14-17(5-3-11-33)36-21-10-9-15(12-20(21)32)19-7-2-8-22(31-19)24(28,29)30/h1-2,4,6-10,12-13,17,33H,3,5,11,14H2
• InChIKey: IVOVWWOHLLAELI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?

The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol (CID 138596322) is 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol.

What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?

The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC(CCCO)Oc2ccc(-c3cccc(C(F)(F)F)n3)cc21.

What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?

The InChIKey is IVOVWWOHLLAELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c25-23(26,27)16-4-1-6-18(13-16)37(34,35)32-14-17(5-3-11-33)36-21-10-9-15(12-20(21)32)19-7-2-8-22(31-19)24(28,29)30/h1-2,4,6-10,12-13,17,33H,3,5,11,14H2.

What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol?

3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol has a molecular weight of 546.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol is sourced from PubChem (CID 138596322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).