dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H19NO7S — CID 168635544

IUPACdimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2S(C)(=O)=O)COC1
InChIInChI=1S/C16H19NO7S/c1-10-5-6-12(13(7-10)25(4,20)21)17-9-24-8-11(15(18)22-2)14(17)16(19)23-3/h5-7H,8-9H2,1-4H3
InChIKeyJNFPYVIRFHNVDI-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.79
Rot. Bonds4

About dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635544) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635544
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namedimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2S(C)(=O)=O)COC1
InChIInChI=1S/C16H19NO7S/c1-10-5-6-12(13(7-10)25(4,20)21)17-9-24-8-11(15(18)22-2)14(17)16(19)23-3/h5-7H,8-9H2,1-4H3
InChIKeyJNFPYVIRFHNVDI-UHFFFAOYSA-N
XLogP0.79
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635544) is dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2S(C)(=O)=O)COC1.
What is the InChIKey of dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JNFPYVIRFHNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-10-5-6-12(13(7-10)25(4,20)21)17-9-24-8-11(15(18)22-2)14(17)16(19)23-3/h5-7H,8-9H2,1-4H3.
What are the key properties of dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 369.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).