5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

C20H21NO4S — CID 85109223

IUPAC5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC=CC1C(Cc2ccccc2)COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-3-19-17(13-16-7-5-4-6-8-16)14-25-20(22)21(19)26(23,24)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3
InChIKeyWWCBCFLBBIGFSG-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.55
Rot. Bonds5

About 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one

5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (PubChem CID 85109223) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
PubChem CID85109223
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
SMILESC=CC1C(Cc2ccccc2)COC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-3-19-17(13-16-7-5-4-6-8-16)14-25-20(22)21(19)26(23,24)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3
InChIKeyWWCBCFLBBIGFSG-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The IUPAC name of 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one (CID 85109223) is 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one.
What is the SMILES notation for 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The canonical SMILES for 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is C=CC1C(Cc2ccccc2)COC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
The InChIKey is WWCBCFLBBIGFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-19-17(13-16-7-5-4-6-8-16)14-25-20(22)21(19)26(23,24)18-11-9-15(2)10-12-18/h3-12,17,19H,1,13-14H2,2H3.
What are the key properties of 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one?
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one has a molecular weight of 371.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one is sourced from PubChem (CID 85109223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).