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

C16H19NO7S — CID 168632874

IUPACdimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C16H19NO7S/c1-4-25(20,21)12-7-5-11(6-8-12)17-10-24-9-13(15(18)22-2)14(17)16(19)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyWOISUNQEBCIIOL-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.87
Rot. Bonds5

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

dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632874) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632874
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namedimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C16H19NO7S/c1-4-25(20,21)12-7-5-11(6-8-12)17-10-24-9-13(15(18)22-2)14(17)16(19)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyWOISUNQEBCIIOL-UHFFFAOYSA-N
XLogP0.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631631
Dimethyl 3-(2-fluoro-4-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631970
Dimethyl 3-(2-fluoro-5-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632163
Dimethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632494
Dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632533
Dimethyl 3-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632684
3-[4,5-Bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-fluorobenzenesulfonic acid
CID 168632765
Dimethyl 3-(5-fluoro-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632792
Dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633081
Dimethyl 3-[4-(difluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633132
Dimethyl 3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634120
Dimethyl 3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634141

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632874) is dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WOISUNQEBCIIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-4-25(20,21)12-7-5-11(6-8-12)17-10-24-9-13(15(18)22-2)14(17)16(19)23-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 369.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).