diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate

C15H19NO7S — CID 5224259

IUPACdiethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO7S/c1-4-22-14(18)13(15(19)23-5-2)16-24(20,21)12-8-6-11(7-9-12)10(3)17/h6-9,13,16H,4-5H2,1-3H3
InChIKeyZJPXOSXKTNIFGN-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.66
Rot. Bonds8

About diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate

diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate (PubChem CID 5224259) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
PubChem CID5224259
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Namediethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO7S/c1-4-22-14(18)13(15(19)23-5-2)16-24(20,21)12-8-6-11(7-9-12)10(3)17/h6-9,13,16H,4-5H2,1-3H3
InChIKeyZJPXOSXKTNIFGN-UHFFFAOYSA-N
XLogP0.66
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonylamino]pent-4-enoate
CID 70264148
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
CID 3752840
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
4-acetyl-N-ethoxybenzenesulfonamide
CID 60700500
4-acetyl-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270402
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-acetyl-N-propylbenzenesulfonamide
CID 2064043

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate (CID 5224259) is diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate is CCOC(=O)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate?
The InChIKey is ZJPXOSXKTNIFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-4-22-14(18)13(15(19)23-5-2)16-24(20,21)12-8-6-11(7-9-12)10(3)17/h6-9,13,16H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate?
diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate has a molecular weight of 357.38 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 5224259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).