(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine

C26H24FNO3S — CID 164668095

IUPAC(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(F)cc3)=C\C2)cc1
InChIInChI=1S/C26H24FNO3S/c1-20-7-13-25(14-8-20)32(29,30)28-17-15-22(21-9-11-24(27)12-10-21)16-18-31-26(19-28)23-5-3-2-4-6-23/h2-15,19H,16-18H2,1H3/b22-15+,26-19-
InChIKeyJWYFKEUYLQZMCA-WSZSTFCWSA-N
MW449.55 g/mol
LogP5.63
Rot. Bonds4

About (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine

(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine (PubChem CID 164668095) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine.

Molecular Properties

Compound Name(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine
PubChem CID164668095
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Name(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(F)cc3)=C\C2)cc1
InChIInChI=1S/C26H24FNO3S/c1-20-7-13-25(14-8-20)32(29,30)28-17-15-22(21-9-11-24(27)12-10-21)16-18-31-26(19-28)23-5-3-2-4-6-23/h2-15,19H,16-18H2,1H3/b22-15+,26-19-
InChIKeyJWYFKEUYLQZMCA-WSZSTFCWSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16723812
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CID 42949939
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 138964361
N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 154713619
(3Z)-2-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydro-1,5-oxazocine
CID 162415847
(3Z)-4-(4-fluorophenyl)-7-methylidene-5-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydro-1,5-oxazocine
CID 162415850
(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
CID 164668093
(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine
CID 164668096
6-[(4-Fluorophenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 177856028
(R)-4-(p-ethylphenylsulfonyl)-2-(p-fluorophenyl)morpholine
CID 93690492

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The IUPAC name of (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine (CID 164668095) is (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine.
What is the SMILES notation for (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The canonical SMILES for (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine is Cc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(F)cc3)=C\C2)cc1.
What is the InChIKey of (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The InChIKey is JWYFKEUYLQZMCA-WSZSTFCWSA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-20-7-13-25(14-8-20)32(29,30)28-17-15-22(21-9-11-24(27)12-10-21)16-18-31-26(19-28)23-5-3-2-4-6-23/h2-15,19H,16-18H2,1H3/b22-15+,26-19-.
What are the key properties of (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine?
(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine has a molecular weight of 449.55 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine is sourced from PubChem (CID 164668095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).