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

C28H29F4N3O6S — CID 129293167

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

methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 129293167) has the molecular formula C28H29F4N3O6S and a molecular weight of 611.61 g/mol. Its IUPAC name is methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• PubChem CID: 129293167
• Molecular Formula: C28H29F4N3O6S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.17
• IUPAC Name: methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
• SMILES: CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)OC)Oc2ccc(/C=C/c3c(F)cccc3C(F)(F)F)cc21
• InChI: InChI=1S/C28H29F4N3O6S/c1-4-34-17-25(27(33-34)40-5-2)42(37,38)35-16-19(11-14-26(36)39-3)41-24-13-10-18(15-23(24)35)9-12-20-21(28(30,31)32)7-6-8-22(20)29/h6-10,12-13,15,17,19H,4-5,11,14,16H2,1-3H3/b12-9+/t19-/m0/s1
• InChIKey: SCKGOEXKUWYZIX-DLENHJPASA-N
• XLogP: 5.54
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 129293167) is methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is CCOc1nn(CC)cc1S(=O)(=O)N1C[C@H](CCC(=O)OC)Oc2ccc(/C=C/c3c(F)cccc3C(F)(F)F)cc21.

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

The InChIKey is SCKGOEXKUWYZIX-DLENHJPASA-N. The full InChI is InChI=1S/C28H29F4N3O6S/c1-4-34-17-25(27(33-34)40-5-2)42(37,38)35-16-19(11-14-26(36)39-3)41-24-13-10-18(15-23(24)35)9-12-20-21(28(30,31)32)7-6-8-22(20)29/h6-10,12-13,15,17,19H,4-5,11,14,16H2,1-3H3/b12-9+/t19-/m0/s1.

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

methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 611.61 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S)-4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 129293167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).