3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C33H33ClF4N2O5S — CID 129278599

About 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 129278599) has the molecular formula C33H33ClF4N2O5S and a molecular weight of 681.15 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
• PubChem CID: 129278599
• Molecular Formula: C33H33ClF4N2O5S
• Molecular Weight: 681.15 g/mol
• Exact Mass: 680.17
• IUPAC Name: 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)N1C[C@@H](C)O[C@@H](C)C1)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C33H33ClF4N2O5S/c1-20(32-27(34)8-5-9-28(32)35)14-23-10-12-30-29(15-23)40(46(42,43)26-7-4-6-24(16-26)33(36,37)38)19-25(45-30)11-13-31(41)39-17-21(2)44-22(3)18-39/h4-10,12,14-16,21-22,25H,11,13,17-19H2,1-3H3/b20-14+/t21-,22+,25-/m0/s1
• InChIKey: OFUMSRUJIYNNTL-CSPQBMHVSA-N
• XLogP: 7.43
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.15
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?

The IUPAC name of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 129278599) is 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?

The canonical SMILES for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)N1C[C@@H](C)O[C@@H](C)C1)O2)c1c(F)cccc1Cl.

What is the InChIKey of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?

The InChIKey is OFUMSRUJIYNNTL-CSPQBMHVSA-N. The full InChI is InChI=1S/C33H33ClF4N2O5S/c1-20(32-27(34)8-5-9-28(32)35)14-23-10-12-30-29(15-23)40(46(42,43)26-7-4-6-24(16-26)33(36,37)38)19-25(45-30)11-13-31(41)39-17-21(2)44-22(3)18-39/h4-10,12,14-16,21-22,25H,11,13,17-19H2,1-3H3/b20-14+/t21-,22+,25-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?

3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 681.15 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 129278599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).