[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate

C17H13F3N2O4S — CID 39605970

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)14-5-1-13(2-6-14)11-26-16(23)10-22-27(24,25)15-7-3-12(9-21)4-8-15/h1-8,22H,10-11H2
InChIKeyCPFPACUYJGBJBP-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.60
Rot. Bonds6

About [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate

[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 39605970) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID39605970
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESN#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)14-5-1-13(2-6-14)11-26-16(23)10-22-27(24,25)15-7-3-12(9-21)4-8-15/h1-8,22H,10-11H2
InChIKeyCPFPACUYJGBJBP-UHFFFAOYSA-N
XLogP2.60
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-[(4-cyanophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725584
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664523
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679394
(4-pyrazol-1-ylphenyl)methyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 39605961
2-chloroprop-2-enyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 46543973
2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46516721
2-[(4-tert-butylphenyl)sulfonylamino]-N-(4-cyanophenyl)acetamide
CID 113002113

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 39605970) is [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate is N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is CPFPACUYJGBJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-17(19,20)14-5-1-13(2-6-14)11-26-16(23)10-22-27(24,25)15-7-3-12(9-21)4-8-15/h1-8,22H,10-11H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate?
[4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate has a molecular weight of 398.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 39605970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).