methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C28H30N4O6S — CID 129293177

About methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129293177) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129293177
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)OC)Oc2ccc(/C=C/c3ccc(C#N)cc3)cc21
• InChI: InChI=1S/C28H30N4O6S/c1-4-31-19-26(28(30-31)37-5-2)39(34,35)32-18-23(13-15-27(33)36-3)38-25-14-12-21(16-24(25)32)9-6-20-7-10-22(17-29)11-8-20/h6-12,14,16,19,23H,4-5,13,15,18H2,1-3H3/b9-6+/t23-/m0/s1
• InChIKey: BGZZARIRXJOYHO-CJHOVAGGSA-N
• XLogP: 4.25
• TPSA: 123.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129293177) is methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)OC)Oc2ccc(/C=C/c3ccc(C#N)cc3)cc21.

What is the InChIKey of methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

The InChIKey is BGZZARIRXJOYHO-CJHOVAGGSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-4-31-19-26(28(30-31)37-5-2)39(34,35)32-18-23(13-15-27(33)36-3)38-25-14-12-21(16-24(25)32)9-6-20-7-10-22(17-29)11-8-20/h6-12,14,16,19,23H,4-5,13,15,18H2,1-3H3/b9-6+/t23-/m0/s1.

What are the key properties of methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?

methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 550.64 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-6-[(E)-2-(4-cyanophenyl)ethenyl]-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129293177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).