3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C28H23ClF5NO5S — CID 129278281

About 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278281) has the molecular formula C28H23ClF5NO5S and a molecular weight of 616.00 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278281
• Molecular Formula: C28H23ClF5NO5S
• Molecular Weight: 616.00 g/mol
• Exact Mass: 615.09
• IUPAC Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(F)(F)c1cccc(Cl)c1/C=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2
• InChI: InChI=1S/C28H23ClF5NO5S/c1-27(30,31)22-6-3-7-23(29)21(22)11-8-17-9-12-25-24(14-17)35(16-19(40-25)10-13-26(36)37)41(38,39)20-5-2-4-18(15-20)28(32,33)34/h2-9,11-12,14-15,19H,10,13,16H2,1H3,(H,36,37)/b11-8+/t19-/m0/s1
• InChIKey: WCSUPXBUZRZKIT-BLRBJFNZSA-N
• XLogP: 7.46
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.00
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278281) is 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CC(F)(F)c1cccc(Cl)c1/C=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2.

What is the InChIKey of 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is WCSUPXBUZRZKIT-BLRBJFNZSA-N. The full InChI is InChI=1S/C28H23ClF5NO5S/c1-27(30,31)22-6-3-7-23(29)21(22)11-8-17-9-12-25-24(14-17)35(16-19(40-25)10-13-26(36)37)41(38,39)20-5-2-4-18(15-20)28(32,33)34/h2-9,11-12,14-15,19H,10,13,16H2,1H3,(H,36,37)/b11-8+/t19-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 616.00 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-[2-chloro-6-(1,1-difluoroethyl)phenyl]ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).