methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C26H25F3N2O6S — CID 129278419

About methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129278419) has the molecular formula C26H25F3N2O6S and a molecular weight of 550.56 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129278419
• Molecular Formula: C26H25F3N2O6S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.14
• IUPAC Name: methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(C)noc3C)ccc2O1
• InChI: InChI=1S/C26H25F3N2O6S/c1-16-22(17(2)37-30-16)10-7-18-8-11-24-23(13-18)31(15-20(36-24)9-12-25(32)35-3)38(33,34)21-6-4-5-19(14-21)26(27,28)29/h4-8,10-11,13-14,20H,9,12,15H2,1-3H3/b10-7+/t20-/m0/s1
• InChIKey: ITTCEFARXDGGDB-OSICKASQSA-N
• XLogP: 5.39
• TPSA: 98.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129278419) is methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(C)noc3C)ccc2O1.

What is the InChIKey of methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is ITTCEFARXDGGDB-OSICKASQSA-N. The full InChI is InChI=1S/C26H25F3N2O6S/c1-16-22(17(2)37-30-16)10-7-18-8-11-24-23(13-18)31(15-20(36-24)9-12-25(32)35-3)38(33,34)21-6-4-5-19(14-21)26(27,28)29/h4-8,10-11,13-14,20H,9,12,15H2,1-3H3/b10-7+/t20-/m0/s1.

What are the key properties of methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 550.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-[(E)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129278419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).