ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate

C14H18F3NO4S — CID 5248244

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-4-13(14(15,16)17,12(19)22-5-2)18-23(20,21)11-8-6-10(3)7-9-11/h6-9,18H,4-5H2,1-3H3
InChIKeyDZYPUKHAZVQEFR-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate (PubChem CID 5248244) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
PubChem CID5248244
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(CC)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-4-13(14(15,16)17,12(19)22-5-2)18-23(20,21)11-8-6-10(3)7-9-11/h6-9,18H,4-5H2,1-3H3
InChIKeyDZYPUKHAZVQEFR-UHFFFAOYSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802
4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 53309012
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
CID 134835567
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
CID 3824276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate (CID 5248244) is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate is CCOC(=O)C(CC)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate?
The InChIKey is DZYPUKHAZVQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-4-13(14(15,16)17,12(19)22-5-2)18-23(20,21)11-8-6-10(3)7-9-11/h6-9,18H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate has a molecular weight of 353.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 5248244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).