methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine

C25H22F6N2O5S — CID 145207671

About methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine

methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207671) has the molecular formula C25H22F6N2O5S and a molecular weight of 576.52 g/mol. Its IUPAC name is methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 145207671
• Molecular Formula: C25H22F6N2O5S
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.12
• IUPAC Name: methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine
• SMILES: CCC(=O)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(C(F)(F)F)ccn3)cc21
• InChI: InChI=1S/C21H14F6N2O3S.C4H8O2/c22-20(23,24)14-2-1-3-16(11-14)33(30,31)29-8-9-32-19-5-4-13(10-18(19)29)17-12-15(6-7-28-17)21(25,26)27;1-3-4(5)6-2/h1-7,10-12H,8-9H2;3H2,1-2H3
• InChIKey: TZTGIGHVNHUMHP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine (CID 145207671) is methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine is CCC(=O)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(C(F)(F)F)ccn3)cc21.

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

The InChIKey is TZTGIGHVNHUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O3S.C4H8O2/c22-20(23,24)14-2-1-3-16(11-14)33(30,31)29-8-9-32-19-5-4-13(10-18(19)29)17-12-15(6-7-28-17)21(25,26)27;1-3-4(5)6-2/h1-7,10-12H,8-9H2;3H2,1-2H3.

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

methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 576.52 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl propanoate;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).