methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate

C17H16F3NO4S — CID 71871507

IUPACmethyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCOC(=O)C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H16F3NO4S/c1-25-16(22)15(12-5-3-2-4-6-12)11-21-13-7-9-14(10-8-13)26(23,24)17(18,19)20/h2-10,15,21H,11H2,1H3
InChIKeyNWHJGLFDWUKXIF-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate

methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate (PubChem CID 71871507) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
PubChem CID71871507
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Namemethyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
SMILESCOC(=O)C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H16F3NO4S/c1-25-16(22)15(12-5-3-2-4-6-12)11-21-13-7-9-14(10-8-13)26(23,24)17(18,19)20/h2-10,15,21H,11H2,1H3
InChIKeyNWHJGLFDWUKXIF-UHFFFAOYSA-N
XLogP3.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-(2,6-difluoroanilino)-2-phenylpropanoate
CID 64565029
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The IUPAC name of methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate (CID 71871507) is methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate.
What is the SMILES notation for methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The canonical SMILES for methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate is COC(=O)C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate?
The InChIKey is NWHJGLFDWUKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-25-16(22)15(12-5-3-2-4-6-12)11-21-13-7-9-14(10-8-13)26(23,24)17(18,19)20/h2-10,15,21H,11H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate?
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate has a molecular weight of 387.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate is sourced from PubChem (CID 71871507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).