(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C22H26F3NO2S — CID 134950060

IUPAC(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccc([C@H](N[S@](=O)C(C)(C)C)[C@](O)(/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO2S/c1-16-10-12-18(13-11-16)19(26-29(28)20(2,3)4)21(27,22(23,24)25)15-14-17-8-6-5-7-9-17/h5-15,19,26-27H,1-4H3/b15-14+/t19-,21+,29+/m0/s1
InChIKeyWTRXGVTZENXDJW-PIQDKNKNSA-N
MW425.52 g/mol
LogP5.09
Rot. Bonds6

About (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide

(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 134950060) has the molecular formula C22H26F3NO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID134950060
Molecular FormulaC22H26F3NO2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESCc1ccc([C@H](N[S@](=O)C(C)(C)C)[C@](O)(/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO2S/c1-16-10-12-18(13-11-16)19(26-29(28)20(2,3)4)21(27,22(23,24)25)15-14-17-8-6-5-7-9-17/h5-15,19,26-27H,1-4H3/b15-14+/t19-,21+,29+/m0/s1
InChIKeyWTRXGVTZENXDJW-PIQDKNKNSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 134950060) is (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide is Cc1ccc([C@H](N[S@](=O)C(C)(C)C)[C@](O)(/C=C/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WTRXGVTZENXDJW-PIQDKNKNSA-N. The full InChI is InChI=1S/C22H26F3NO2S/c1-16-10-12-18(13-11-16)19(26-29(28)20(2,3)4)21(27,22(23,24)25)15-14-17-8-6-5-7-9-17/h5-15,19,26-27H,1-4H3/b15-14+/t19-,21+,29+/m0/s1.
What are the key properties of (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 425.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(E,1S,2R)-2-hydroxy-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134950060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).