dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C26H36N2O7S — CID 168634697

IUPACdimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N(C2CCCCC2)C2CCCCC2)COC1
InChIInChI=1S/C26H36N2O7S/c1-33-25(29)21-17-35-18-27(24(21)26(30)34-2)22-15-9-10-16-23(22)36(31,32)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-16,19-20H,3-8,11-14,17-18H2,1-2H3
InChIKeyLYUQWHZESMRHTF-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.74
Rot. Bonds7

About dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634697) has the molecular formula C26H36N2O7S and a molecular weight of 520.65 g/mol. Its IUPAC name is dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634697
Molecular FormulaC26H36N2O7S
Molecular Weight520.65 g/mol
Exact Mass520.22
IUPAC Namedimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N(C2CCCCC2)C2CCCCC2)COC1
InChIInChI=1S/C26H36N2O7S/c1-33-25(29)21-17-35-18-27(24(21)26(30)34-2)22-15-9-10-16-23(22)36(31,32)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-16,19-20H,3-8,11-14,17-18H2,1-2H3
InChIKeyLYUQWHZESMRHTF-UHFFFAOYSA-N
XLogP3.74
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633167
dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634651
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]naphthalene-1-sulfonic acid
CID 168636225
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-[2-(piperidine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634526
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634697) is dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)N(C2CCCCC2)C2CCCCC2)COC1.
What is the InChIKey of dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is LYUQWHZESMRHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S/c1-33-25(29)21-17-35-18-27(24(21)26(30)34-2)22-15-9-10-16-23(22)36(31,32)28(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h9-10,15-16,19-20H,3-8,11-14,17-18H2,1-2H3.
What are the key properties of dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 520.65 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(dicyclohexylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).