ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate

C18H23NO5S — CID 71490481

IUPACethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C=C(CC(=O)OCC)O1
InChIInChI=1S/C18H23NO5S/c1-5-23-18(20)10-15-11-19(12-17(24-15)13(2)3)25(21,22)16-8-6-14(4)7-9-16/h6-9,11,17H,2,5,10,12H2,1,3-4H3
InChIKeyKMXCCOXHLCKCLS-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate

ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate (PubChem CID 71490481) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate
PubChem CID71490481
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C=C(CC(=O)OCC)O1
InChIInChI=1S/C18H23NO5S/c1-5-23-18(20)10-15-11-19(12-17(24-15)13(2)3)25(21,22)16-8-6-14(4)7-9-16/h6-9,11,17H,2,5,10,12H2,1,3-4H3
InChIKeyKMXCCOXHLCKCLS-UHFFFAOYSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate with MolForge

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Related Compounds

6-methyl-4-(4-phenylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazine
CID 102285903
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(azidomethyl)-6-benzyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 132966836
ethyl 4-(4-methylphenyl)sulfonyl-3-trimethylsilyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 10904713
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
CID 42597733
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate (CID 71490481) is ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate is C=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C=C(CC(=O)OCC)O1.
What is the InChIKey of ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate?
The InChIKey is KMXCCOXHLCKCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-5-23-18(20)10-15-11-19(12-17(24-15)13(2)3)25(21,22)16-8-6-14(4)7-9-16/h6-9,11,17H,2,5,10,12H2,1,3-4H3.
What are the key properties of ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate?
ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate has a molecular weight of 365.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydro-1,4-oxazin-6-yl]acetate is sourced from PubChem (CID 71490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).