6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine

C20H21NO3S — CID 102285903

IUPAC6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C=C(C)O1
InChIInChI=1S/C20H21NO3S/c1-15(2)20-14-21(13-16(3)24-20)25(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,20H,1,14H2,2-3H3
InChIKeyDXLSVEXWQZCUQJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.18
Rot. Bonds4

About 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine

6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine (PubChem CID 102285903) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine.

Molecular Properties

Compound Name6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine
PubChem CID102285903
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C=C(C)O1
InChIInChI=1S/C20H21NO3S/c1-15(2)20-14-21(13-16(3)24-20)25(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,20H,1,14H2,2-3H3
InChIKeyDXLSVEXWQZCUQJ-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate
CID 71490481
3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
CID 44598036
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 139186103
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
(2S,4S,5S)-2-benzyl-1-(4-methylphenyl)sulfonyl-5-prop-1-en-2-ylpiperidin-4-ol
CID 11589111
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
3-(2-chlorophenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 54671581
1-[(2S)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidin-2-yl]ethanone
CID 146615097
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine?
The IUPAC name of 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine (CID 102285903) is 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine.
What is the SMILES notation for 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine?
The canonical SMILES for 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine is C=C(C)C1CN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C=C(C)O1.
What is the InChIKey of 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine?
The InChIKey is DXLSVEXWQZCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15(2)20-14-21(13-16(3)24-20)25(22,23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,20H,1,14H2,2-3H3.
What are the key properties of 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine?
6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine has a molecular weight of 355.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine is sourced from PubChem (CID 102285903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).