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

C19H24N2O7S — CID 168633167

IUPACdimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N2CCCCC2)COC1
InChIInChI=1S/C19H24N2O7S/c1-26-18(22)14-12-28-13-21(17(14)19(23)27-2)15-8-4-5-9-16(15)29(24,25)20-10-6-3-7-11-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3
InChIKeyLJNSKYCMGKFNIS-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.26
Rot. Bonds5

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

dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633167) has the molecular formula C19H24N2O7S and a molecular weight of 424.48 g/mol. Its IUPAC name is dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633167
Molecular FormulaC19H24N2O7S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Namedimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N2CCCCC2)COC1
InChIInChI=1S/C19H24N2O7S/c1-26-18(22)14-12-28-13-21(17(14)19(23)27-2)15-8-4-5-9-16(15)29(24,25)20-10-6-3-7-11-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3
InChIKeyLJNSKYCMGKFNIS-UHFFFAOYSA-N
XLogP1.26
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633167) is dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N2CCCCC2)COC1.
What is the InChIKey of dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is LJNSKYCMGKFNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7S/c1-26-18(22)14-12-28-13-21(17(14)19(23)27-2)15-8-4-5-9-16(15)29(24,25)20-10-6-3-7-11-20/h4-5,8-9H,3,6-7,10-13H2,1-2H3.
What are the key properties of dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 424.48 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).