(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine

C18H18N2O3S — CID 138964295

IUPAC(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccccn2)O1
InChIInChI=1S/C18H18N2O3S/c1-3-15-12-20(13-18(23-15)17-6-4-5-11-19-17)24(21,22)16-9-7-14(2)8-10-16/h3-11,13,15H,1,12H2,2H3/t15-/m0/s1
InChIKeyNKOPLENQIKGEIS-HNNXBMFYSA-N
MW342.42 g/mol
LogP2.96
Rot. Bonds4

About (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine

(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine (PubChem CID 138964295) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine.

Molecular Properties

Compound Name(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine
PubChem CID138964295
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccccn2)O1
InChIInChI=1S/C18H18N2O3S/c1-3-15-12-20(13-18(23-15)17-6-4-5-11-19-17)24(21,22)16-9-7-14(2)8-10-16/h3-11,13,15H,1,12H2,2H3/t15-/m0/s1
InChIKeyNKOPLENQIKGEIS-HNNXBMFYSA-N
XLogP2.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine?
The IUPAC name of (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine (CID 138964295) is (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine.
What is the SMILES notation for (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine?
The canonical SMILES for (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccccn2)O1.
What is the InChIKey of (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine?
The InChIKey is NKOPLENQIKGEIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-15-12-20(13-18(23-15)17-6-4-5-11-19-17)24(21,22)16-9-7-14(2)8-10-16/h3-11,13,15H,1,12H2,2H3/t15-/m0/s1.
What are the key properties of (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine?
(2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine has a molecular weight of 342.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-4-(4-methylphenyl)sulfonyl-6-pyridin-2-yl-2,3-dihydro-1,4-oxazine is sourced from PubChem (CID 138964295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).