ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate

C15H15F6NO5S — CID 101486621

IUPACethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO5S/c1-2-27-13(24)3-9(8-23)7-22-28(25,26)12-5-10(14(16,17)18)4-11(6-12)15(19,20)21/h4-6,8-9,22H,2-3,7H2,1H3
InChIKeyWXQYSWNQDJOKNB-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.77
Rot. Bonds8

About ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate

ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate (PubChem CID 101486621) has the molecular formula C15H15F6NO5S and a molecular weight of 435.34 g/mol. Its IUPAC name is ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate
PubChem CID101486621
Molecular FormulaC15H15F6NO5S
Molecular Weight435.34 g/mol
Exact Mass435.06
IUPAC Nameethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO5S/c1-2-27-13(24)3-9(8-23)7-22-28(25,26)12-5-10(14(16,17)18)4-11(6-12)15(19,20)21/h4-6,8-9,22H,2-3,7H2,1H3
InChIKeyWXQYSWNQDJOKNB-UHFFFAOYSA-N
XLogP2.77
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3436267
ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate
CID 5015575
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
3-chloro-N-[(2R)-2-(ethylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120713889
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
ethyl (3S)-3-amino-3-[3-[2,6-dimethyl-4-(trifluoromethyl)phenyl]-2,6-difluoro-5-methylphenyl]propanoate
CID 156728266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate?
The IUPAC name of ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate (CID 101486621) is ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate?
The canonical SMILES for ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate is CCOC(=O)CC(C=O)CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate?
The InChIKey is WXQYSWNQDJOKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO5S/c1-2-27-13(24)3-9(8-23)7-22-28(25,26)12-5-10(14(16,17)18)4-11(6-12)15(19,20)21/h4-6,8-9,22H,2-3,7H2,1H3.
What are the key properties of ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate?
ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate has a molecular weight of 435.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate is sourced from PubChem (CID 101486621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).