diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate

C14H16F3NO7S — CID 3716840

IUPACdiethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C14H16F3NO7S/c1-3-23-12(19)11(13(20)24-4-2)18-26(21,22)10-7-5-9(6-8-10)25-14(15,16)17/h5-8,11,18H,3-4H2,1-2H3
InChIKeyASBPOPKICDTQPQ-UHFFFAOYSA-N
MW399.34 g/mol
LogP1.36
Rot. Bonds8

About diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate

diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate (PubChem CID 3716840) has the molecular formula C14H16F3NO7S and a molecular weight of 399.34 g/mol. Its IUPAC name is diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
PubChem CID3716840
Molecular FormulaC14H16F3NO7S
Molecular Weight399.34 g/mol
Exact Mass399.06
IUPAC Namediethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C14H16F3NO7S/c1-3-23-12(19)11(13(20)24-4-2)18-26(21,22)10-7-5-9(6-8-10)25-14(15,16)17/h5-8,11,18H,3-4H2,1-2H3
InChIKeyASBPOPKICDTQPQ-UHFFFAOYSA-N
XLogP1.36
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.36
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 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
CID 3752840
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 174236136
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate (CID 3716840) is diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate is CCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate?
The InChIKey is ASBPOPKICDTQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO7S/c1-3-23-12(19)11(13(20)24-4-2)18-26(21,22)10-7-5-9(6-8-10)25-14(15,16)17/h5-8,11,18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate?
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate has a molecular weight of 399.34 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate is sourced from PubChem (CID 3716840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).