dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate

C14H17NO6S — CID 102219387

IUPACdimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
SMILESCOC(=O)C(=CN(C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-10-5-7-11(8-6-10)22(18,19)15(2)9-12(13(16)20-3)14(17)21-4/h5-9H,1-4H3
InChIKeyYGJFNPZLXFBABW-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.85
Rot. Bonds5

About dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate

dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate (PubChem CID 102219387) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
PubChem CID102219387
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namedimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
SMILESCOC(=O)C(=CN(C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-10-5-7-11(8-6-10)22(18,19)15(2)9-12(13(16)20-3)14(17)21-4/h5-9H,1-4H3
InChIKeyYGJFNPZLXFBABW-UHFFFAOYSA-N
XLogP0.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate (CID 102219387) is dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate is COC(=O)C(=CN(C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate?
The InChIKey is YGJFNPZLXFBABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-10-5-7-11(8-6-10)22(18,19)15(2)9-12(13(16)20-3)14(17)21-4/h5-9H,1-4H3.
What are the key properties of dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate?
dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate has a molecular weight of 327.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate is sourced from PubChem (CID 102219387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).