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

C18H24N2O8S — CID 168634492

IUPACdimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCCNS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C18H24N2O8S/c1-25-10-4-9-19-29(23,24)14-7-5-13(6-8-14)20-12-28-11-15(17(21)26-2)16(20)18(22)27-3/h5-8,19H,4,9-12H2,1-3H3
InChIKeyYGQRIKKLSZMPSD-UHFFFAOYSA-N
MW428.46 g/mol
LogP0.40
Rot. Bonds9

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

dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634492) has the molecular formula C18H24N2O8S and a molecular weight of 428.46 g/mol. Its IUPAC name is dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634492
Molecular FormulaC18H24N2O8S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Namedimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOCCCNS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C18H24N2O8S/c1-25-10-4-9-19-29(23,24)14-7-5-13(6-8-14)20-12-28-11-15(17(21)26-2)16(20)18(22)27-3/h5-8,19H,4,9-12H2,1-3H3
InChIKeyYGQRIKKLSZMPSD-UHFFFAOYSA-N
XLogP0.40
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-cyclopropylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635454
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099
dimethyl 3-[4-(3-ethoxy-3-oxopropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633423
dimethyl 3-[4-(3-methoxy-3-oxo-2-phenylpropyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634440
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
CID 100769716
4-(cyclopropanecarbonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 82165049
N-(3-methoxypropyl)-4-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 109059876
N-[4-(3-methoxypropylsulfamoyl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160789
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634492) is dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COCCCNS(=O)(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YGQRIKKLSZMPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8S/c1-25-10-4-9-19-29(23,24)14-7-5-13(6-8-14)20-12-28-11-15(17(21)26-2)16(20)18(22)27-3/h5-8,19H,4,9-12H2,1-3H3.
What are the key properties of dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 428.46 g/mol, XLogP of 0.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(3-methoxypropylsulfamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).