1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C17H24F3N3O4S — CID 47070650

IUPAC1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCCC2C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O4S/c1-22(2)28(25,26)14-7-5-13(6-8-14)27-11-10-23-9-3-4-15(23)16(24)21-12-17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)
InChIKeyVTVDEDMHAWJVEA-UHFFFAOYSA-N
MW423.46 g/mol
LogP1.46
Rot. Bonds8

About 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 47070650) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID47070650
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCN2CCCC2C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C17H24F3N3O4S/c1-22(2)28(25,26)14-7-5-13(6-8-14)27-11-10-23-9-3-4-15(23)16(24)21-12-17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)
InChIKeyVTVDEDMHAWJVEA-UHFFFAOYSA-N
XLogP1.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(4-methoxyphenoxy)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588940
1-[2-(4-ethoxyphenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134031605
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906798
(2S)-1-[2-(N-methylanilino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94588954
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070656
(2R)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510875
(2S)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510874
1-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908675

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 47070650) is 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CN(C)S(=O)(=O)c1ccc(OCCN2CCCC2C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is VTVDEDMHAWJVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-22(2)28(25,26)14-7-5-13(6-8-14)27-11-10-23-9-3-4-15(23)16(24)21-12-17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24).
What are the key properties of 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 423.46 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47070650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).