methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate

C25H22FNO5S — CID 102368387

IUPACmethyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)C(c3ccccc3F)CO2)cc1
InChIInChI=1S/C25H22FNO5S/c1-17-7-13-20(14-8-17)33(29,30)27-15-24(18-9-11-19(12-10-18)25(28)31-2)32-16-23(27)21-5-3-4-6-22(21)26/h3-15,23H,16H2,1-2H3
InChIKeyKJYFZNRXWXGRBX-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.68
Rot. Bonds5

About methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate

methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate (PubChem CID 102368387) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate
PubChem CID102368387
Molecular FormulaC25H22FNO5S
Molecular Weight467.52 g/mol
Exact Mass467.12
IUPAC Namemethyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)C(c3ccccc3F)CO2)cc1
InChIInChI=1S/C25H22FNO5S/c1-17-7-13-20(14-8-17)33(29,30)27-15-24(18-9-11-19(12-10-18)25(28)31-2)32-16-23(27)21-5-3-4-6-22(21)26/h3-15,23H,16H2,1-2H3
InChIKeyKJYFZNRXWXGRBX-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate (CID 102368387) is methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate is COC(=O)c1ccc(C2=CN(S(=O)(=O)c3ccc(C)cc3)C(c3ccccc3F)CO2)cc1.
What is the InChIKey of methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate?
The InChIKey is KJYFZNRXWXGRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5S/c1-17-7-13-20(14-8-17)33(29,30)27-15-24(18-9-11-19(12-10-18)25(28)31-2)32-16-23(27)21-5-3-4-6-22(21)26/h3-15,23H,16H2,1-2H3.
What are the key properties of methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate?
methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate has a molecular weight of 467.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate is sourced from PubChem (CID 102368387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).