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

C23H28F3NO2S — CID 134949930

IUPAC(R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC/C(=C\c1ccccc1)[C@@](O)([C@@H](N[S@](=O)C(C)(C)C)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3NO2S/c1-16-11-13-19(14-12-16)20(27-30(29)21(3,4)5)22(28,23(24,25)26)17(2)15-18-9-7-6-8-10-18/h6-15,20,27-28H,1-5H3/b17-15+/t20-,22+,30+/m0/s1
InChIKeyCKLMNEBANYZLFA-UQJYZZGGSA-N
MW439.54 g/mol
LogP5.48
Rot. Bonds6

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

(R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 134949930) has the molecular formula C23H28F3NO2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-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-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID134949930
Molecular FormulaC23H28F3NO2S
Molecular Weight439.54 g/mol
Exact Mass439.18
IUPAC Name(R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC/C(=C\c1ccccc1)[C@@](O)([C@@H](N[S@](=O)C(C)(C)C)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3NO2S/c1-16-11-13-19(14-12-16)20(27-30(29)21(3,4)5)22(28,23(24,25)26)17(2)15-18-9-7-6-8-10-18/h6-15,20,27-28H,1-5H3/b17-15+/t20-,22+,30+/m0/s1
InChIKeyCKLMNEBANYZLFA-UQJYZZGGSA-N
XLogP5.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.48
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-3-methyl-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-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 134949930) is (R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-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-3-methyl-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-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C/C(=C\c1ccccc1)[C@@](O)([C@@H](N[S@](=O)C(C)(C)C)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of (R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CKLMNEBANYZLFA-UQJYZZGGSA-N. The full InChI is InChI=1S/C23H28F3NO2S/c1-16-11-13-19(14-12-16)20(27-30(29)21(3,4)5)22(28,23(24,25)26)17(2)15-18-9-7-6-8-10-18/h6-15,20,27-28H,1-5H3/b17-15+/t20-,22+,30+/m0/s1.
What are the key properties of (R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(E,1S,2R)-2-hydroxy-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 439.54 g/mol, XLogP of 5.48, 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-3-methyl-1-(4-methylphenyl)-4-phenyl-2-(trifluoromethyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134949930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).