diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate

C15H18ClNO7S — CID 3974434

IUPACdiethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
SMILESCCOC(=O)C(OC(C)=NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C15H18ClNO7S/c1-4-22-14(18)13(15(19)23-5-2)24-10(3)17-25(20,21)12-8-6-11(16)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeyHJSXJVSEXIQTIQ-UHFFFAOYSA-N
MW391.83 g/mol
LogP1.96
Rot. Bonds7

About diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate

diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate (PubChem CID 3974434) has the molecular formula C15H18ClNO7S and a molecular weight of 391.83 g/mol. Its IUPAC name is diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
PubChem CID3974434
Molecular FormulaC15H18ClNO7S
Molecular Weight391.83 g/mol
Exact Mass391.05
IUPAC Namediethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate
SMILESCCOC(=O)C(OC(C)=NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C15H18ClNO7S/c1-4-22-14(18)13(15(19)23-5-2)24-10(3)17-25(20,21)12-8-6-11(16)7-9-12/h6-9,13H,4-5H2,1-3H3
InChIKeyHJSXJVSEXIQTIQ-UHFFFAOYSA-N
XLogP1.96
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The IUPAC name of diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate (CID 3974434) is diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate.
What is the SMILES notation for diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The canonical SMILES for diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate is CCOC(=O)C(OC(C)=NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
The InChIKey is HJSXJVSEXIQTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO7S/c1-4-22-14(18)13(15(19)23-5-2)24-10(3)17-25(20,21)12-8-6-11(16)7-9-12/h6-9,13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate?
diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate has a molecular weight of 391.83 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[N-(4-chlorophenyl)sulfonyl-C-methylcarbonimidoyl]oxypropanedioate is sourced from PubChem (CID 3974434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).