ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate

C14H18F3NO5S — CID 2809519

IUPACethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H18F3NO5S/c1-4-22-13(19)12(9(2)3)18-24(20,21)11-7-5-10(6-8-11)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3
InChIKeyWFDBQMWISXHQPJ-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.45
Rot. Bonds7

About ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate

ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate (PubChem CID 2809519) has the molecular formula C14H18F3NO5S and a molecular weight of 369.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
PubChem CID2809519
Molecular FormulaC14H18F3NO5S
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Nameethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H18F3NO5S/c1-4-22-13(19)12(9(2)3)18-24(20,21)11-7-5-10(6-8-11)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3
InChIKeyWFDBQMWISXHQPJ-UHFFFAOYSA-N
XLogP2.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
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
ethyl 3-(2-ethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 174236136
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
N-(6-methylheptan-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154344
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate (CID 2809519) is ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate?
The InChIKey is WFDBQMWISXHQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5S/c1-4-22-13(19)12(9(2)3)18-24(20,21)11-7-5-10(6-8-11)23-14(15,16)17/h5-9,12,18H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate?
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate has a molecular weight of 369.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 2809519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).