methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate

C14H26N2O6S — CID 18710156

IUPACmethyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)COOC)S(=O)(=O)N(CC=C)C(C)C(=O)OC
InChIInChI=1S/C14H26N2O6S/c1-7-9-15(12(3)11-22-21-6)23(18,19)16(10-8-2)13(4)14(17)20-5/h7-8,12-13H,1-2,9-11H2,3-6H3
InChIKeyVAPMYZPZUXSMTP-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.74
Rot. Bonds12

About methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate

methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate (PubChem CID 18710156) has the molecular formula C14H26N2O6S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate
PubChem CID18710156
Molecular FormulaC14H26N2O6S
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Namemethyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)COOC)S(=O)(=O)N(CC=C)C(C)C(=O)OC
InChIInChI=1S/C14H26N2O6S/c1-7-9-15(12(3)11-22-21-6)23(18,19)16(10-8-2)13(4)14(17)20-5/h7-8,12-13H,1-2,9-11H2,3-6H3
InChIKeyVAPMYZPZUXSMTP-UHFFFAOYSA-N
XLogP0.74
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate?
The IUPAC name of methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate (CID 18710156) is methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate.
What is the SMILES notation for methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate?
The canonical SMILES for methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate is C=CCN(C(C)COOC)S(=O)(=O)N(CC=C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate?
The InChIKey is VAPMYZPZUXSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6S/c1-7-9-15(12(3)11-22-21-6)23(18,19)16(10-8-2)13(4)14(17)20-5/h7-8,12-13H,1-2,9-11H2,3-6H3.
What are the key properties of methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate?
methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate has a molecular weight of 350.44 g/mol, XLogP of 0.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-methylperoxypropan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]propanoate is sourced from PubChem (CID 18710156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).