(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C17H15F4NO4S — CID 42965943

IUPAC(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1ccc(F)cc1
InChIInChI=1S/C17H15F4NO4S/c18-14-6-4-12(5-7-14)11-26-16(23)8-9-22-27(24,25)15-3-1-2-13(10-15)17(19,20)21/h1-7,10,22H,8-9,11H2
InChIKeyOKJVVYJTPTYMBR-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.26
Rot. Bonds7

About (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 42965943) has the molecular formula C17H15F4NO4S and a molecular weight of 405.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID42965943
Molecular FormulaC17H15F4NO4S
Molecular Weight405.37 g/mol
Exact Mass405.07
IUPAC Name(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1ccc(F)cc1
InChIInChI=1S/C17H15F4NO4S/c18-14-6-4-12(5-7-14)11-26-16(23)8-9-22-27(24,25)15-3-1-2-13(10-15)17(19,20)21/h1-7,10,22H,8-9,11H2
InChIKeyOKJVVYJTPTYMBR-UHFFFAOYSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
(2,6-dichlorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2382756
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
[2-(2-acetylanilino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601036
N-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24639452
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43014578
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 42965943) is (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is OKJVVYJTPTYMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO4S/c18-14-6-4-12(5-7-14)11-26-16(23)8-9-22-27(24,25)15-3-1-2-13(10-15)17(19,20)21/h1-7,10,22H,8-9,11H2.
What are the key properties of (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
(4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 405.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 42965943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).