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

C27H24F3NO3S — CID 164668096

IUPAC(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(C(F)(F)F)cc3)=C\C2)cc1
InChIInChI=1S/C27H24F3NO3S/c1-20-7-13-25(14-8-20)35(32,33)31-17-15-22(21-9-11-24(12-10-21)27(28,29)30)16-18-34-26(19-31)23-5-3-2-4-6-23/h2-15,19H,16-18H2,1H3/b22-15+,26-19-
InChIKeyMZDIXTNNKAFOCW-WSZSTFCWSA-N
MW499.55 g/mol
LogP6.51
Rot. Bonds4

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

(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine (PubChem CID 164668096) has the molecular formula C27H24F3NO3S and a molecular weight of 499.55 g/mol. Its IUPAC name is (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine.

Molecular Properties

Compound Name(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine
PubChem CID164668096
Molecular FormulaC27H24F3NO3S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(C(F)(F)F)cc3)=C\C2)cc1
InChIInChI=1S/C27H24F3NO3S/c1-20-7-13-25(14-8-20)35(32,33)31-17-15-22(21-9-11-24(12-10-21)27(28,29)30)16-18-34-26(19-31)23-5-3-2-4-6-23/h2-15,19H,16-18H2,1H3/b22-15+,26-19-
InChIKeyMZDIXTNNKAFOCW-WSZSTFCWSA-N
XLogP6.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(1-phenylmethoxyprop-2-enyl)-N-[2-(trifluoromethyl)prop-2-enyl]benzenesulfonamide
CID 16723812
(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)-7-methylidene-5-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,5-oxazocine
CID 162415853
(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
CID 164668093
(2Z,6E)-7-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-8,9-dihydro-5H-1,4-oxazonine
CID 164668095
N-(benzenesulfonyl)-N-[4-[2,2,2-trifluoro-1-(4-methylphenyl)ethoxy]butyl]benzenesulfonamide
CID 177851682
1-(4-Butylphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methoxymethylidene]piperidine
CID 164162132
(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-phenyl-2,3-dihydro-1,4-oxazine
CID 138964363
[(Z)-2-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]-1-phenylethenyl] acetate
CID 154714566
4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 154714567
4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-prop-2-enylbenzenesulfonamide
CID 154715293

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine?
The IUPAC name of (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine (CID 164668096) is (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine.
What is the SMILES notation for (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine?
The canonical SMILES for (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine is Cc1ccc(S(=O)(=O)N2/C=C(/c3ccccc3)OCC/C(c3ccc(C(F)(F)F)cc3)=C\C2)cc1.
What is the InChIKey of (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine?
The InChIKey is MZDIXTNNKAFOCW-WSZSTFCWSA-N. The full InChI is InChI=1S/C27H24F3NO3S/c1-20-7-13-25(14-8-20)35(32,33)31-17-15-22(21-9-11-24(12-10-21)27(28,29)30)16-18-34-26(19-31)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)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine?
(2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine has a molecular weight of 499.55 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-(4-methylphenyl)sulfonyl-2-phenyl-7-[4-(trifluoromethyl)phenyl]-8,9-dihydro-5H-1,4-oxazonine is sourced from PubChem (CID 164668096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).