(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine

C26H24FNO3S — CID 164668093

IUPAC(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3cccc(F)c3)OCC/C(c3ccccc3)=C\C2)cc1
InChIInChI=1S/C26H24FNO3S/c1-20-10-12-25(13-11-20)32(29,30)28-16-14-22(21-6-3-2-4-7-21)15-17-31-26(19-28)23-8-5-9-24(27)18-23/h2-14,18-19H,15-17H2,1H3/b22-14+,26-19-
InChIKeyIEEJMBSJKXRNRH-HWMBNSBDSA-N
MW449.55 g/mol
LogP5.63
Rot. Bonds4

About (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine

(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine (PubChem CID 164668093) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine.

Molecular Properties

Compound Name(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
PubChem CID164668093
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC Name(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine
SMILESCc1ccc(S(=O)(=O)N2/C=C(/c3cccc(F)c3)OCC/C(c3ccccc3)=C\C2)cc1
InChIInChI=1S/C26H24FNO3S/c1-20-10-12-25(13-11-20)32(29,30)28-16-14-22(21-6-3-2-4-7-21)15-17-31-26(19-28)23-8-5-9-24(27)18-23/h2-14,18-19H,15-17H2,1H3/b22-14+,26-19-
InChIKeyIEEJMBSJKXRNRH-HWMBNSBDSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The IUPAC name of (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine (CID 164668093) is (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine.
What is the SMILES notation for (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The canonical SMILES for (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine is Cc1ccc(S(=O)(=O)N2/C=C(/c3cccc(F)c3)OCC/C(c3ccccc3)=C\C2)cc1.
What is the InChIKey of (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine?
The InChIKey is IEEJMBSJKXRNRH-HWMBNSBDSA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-20-10-12-25(13-11-20)32(29,30)28-16-14-22(21-6-3-2-4-7-21)15-17-31-26(19-28)23-8-5-9-24(27)18-23/h2-14,18-19H,15-17H2,1H3/b22-14+,26-19-.
What are the key properties of (2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine?
(2Z,6E)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-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)-2-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-7-phenyl-8,9-dihydro-5H-1,4-oxazonine is sourced from PubChem (CID 164668093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).