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

C19H17F2NO3S — CID 138964361

IUPAC(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccc(F)cc2F)O1
InChIInChI=1S/C19H17F2NO3S/c1-3-15-11-22(26(23,24)16-7-4-13(2)5-8-16)12-19(25-15)17-9-6-14(20)10-18(17)21/h3-10,12,15H,1,11H2,2H3/t15-/m0/s1
InChIKeyLVGJQBJXIMXQNN-HNNXBMFYSA-N
MW377.41 g/mol
LogP3.85
Rot. Bonds4

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

(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine (PubChem CID 138964361) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine.

Molecular Properties

Compound Name(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
PubChem CID138964361
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccc(F)cc2F)O1
InChIInChI=1S/C19H17F2NO3S/c1-3-15-11-22(26(23,24)16-7-4-13(2)5-8-16)12-19(25-15)17-9-6-14(20)10-18(17)21/h3-10,12,15H,1,11H2,2H3/t15-/m0/s1
InChIKeyLVGJQBJXIMXQNN-HNNXBMFYSA-N
XLogP3.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The IUPAC name of (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine (CID 138964361) is (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine.
What is the SMILES notation for (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The canonical SMILES for (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C=C(c2ccc(F)cc2F)O1.
What is the InChIKey of (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
The InChIKey is LVGJQBJXIMXQNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-3-15-11-22(26(23,24)16-7-4-13(2)5-8-16)12-19(25-15)17-9-6-14(20)10-18(17)21/h3-10,12,15H,1,11H2,2H3/t15-/m0/s1.
What are the key properties of (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine?
(2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine has a molecular weight of 377.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2,4-difluorophenyl)-2-ethenyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine is sourced from PubChem (CID 138964361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).