[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate

C15H20F3NO4S — CID 154608833

IUPAC[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate
SMILESCCc1ccc(NC(=O)C(F)(F)F)c(CC[C@H](C)OS(C)(=O)=O)c1
InChIInChI=1S/C15H20F3NO4S/c1-4-11-6-8-13(19-14(20)15(16,17)18)12(9-11)7-5-10(2)23-24(3,21)22/h6,8-10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyALWAMDLHIANGCP-JTQLQIEISA-N
MW367.39 g/mol
LogP3.05
Rot. Bonds7

About [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate

[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate (PubChem CID 154608833) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate
PubChem CID154608833
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Name[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate
SMILESCCc1ccc(NC(=O)C(F)(F)F)c(CC[C@H](C)OS(C)(=O)=O)c1
InChIInChI=1S/C15H20F3NO4S/c1-4-11-6-8-13(19-14(20)15(16,17)18)12(9-11)7-5-10(2)23-24(3,21)22/h6,8-10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyALWAMDLHIANGCP-JTQLQIEISA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-ethyl-2-(3-hydroxybutyl)phenyl]-2,2,2-trifluoroacetamide
CID 154608807
N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide
CID 154608853
N,N'-bis(2,4-diethylphenyl)propanediamide
CID 19008540
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82260559
2,2,2-trifluoro-N-(2-methylsulfonylphenyl)acetamide
CID 60707701
2-cyano-N-(5-ethyl-2-methoxyphenyl)-2-methylpropanamide
CID 115174937
2,2,2-trifluoro-N-[4-(3-hydroxypropyl)-2-methylphenyl]acetamide
CID 88881817
2,2,2-trifluoro-N-[4-(2-hydroxyethyl)-2-iodophenyl]acetamide
CID 24795536
methyl (2S)-2-amino-3-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanoate
CID 11523545
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 10065821
1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518163
1-(2,4-diethylphenyl)-3-propylurea
CID 23348909

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate (CID 154608833) is [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate is CCc1ccc(NC(=O)C(F)(F)F)c(CC[C@H](C)OS(C)(=O)=O)c1.
What is the InChIKey of [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate?
The InChIKey is ALWAMDLHIANGCP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-4-11-6-8-13(19-14(20)15(16,17)18)12(9-11)7-5-10(2)23-24(3,21)22/h6,8-10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate?
[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate has a molecular weight of 367.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 154608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).