2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide

C18H15F6NO4S — CID 3534970

IUPAC2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO4S/c1-16(27,15(26)25-13-6-2-4-11(8-13)17(19,20)21)10-30(28,29)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,10H2,1H3,(H,25,26)
InChIKeyJAFBYMDKLNAJND-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.89
Rot. Bonds5

About 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide

2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 3534970) has the molecular formula C18H15F6NO4S and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID3534970
Molecular FormulaC18H15F6NO4S
Molecular Weight455.38 g/mol
Exact Mass455.06
IUPAC Name2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F6NO4S/c1-16(27,15(26)25-13-6-2-4-11(8-13)17(19,20)21)10-30(28,29)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,10H2,1H3,(H,25,26)
InChIKeyJAFBYMDKLNAJND-UHFFFAOYSA-N
XLogP3.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Bicalutamide
CID 2375
(R)-Bicalutamide
CID 56069
(S)-Bicalutamide
CID 441405
N-[4-(benzenesulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 5240098
(2R)-N-{4-[Ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 6102762
Bicalutamide sulfide
CID 9800987
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[(3-isothiocyanatobenzene)sulfonyl]-2-methylpropanamide
CID 9869286
BMC146525 arylisothiocyanato derivative, R-37
CID 9934361
arylisothiocyanato derivative, R-36
CID 23648218
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
(2S)-3-(4-acetamidophenyl)sulfonyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 11081463
(2R)-3-(4-aminophenyl)sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 44348917

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 3534970) is 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is CC(O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is JAFBYMDKLNAJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO4S/c1-16(27,15(26)25-13-6-2-4-11(8-13)17(19,20)21)10-30(28,29)14-7-3-5-12(9-14)18(22,23)24/h2-9,27H,10H2,1H3,(H,25,26).
What are the key properties of 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide?
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 455.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 3534970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).