(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide

C21H24F3NOS — CID 12023405

IUPAC(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
SMILESC=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H24F3NOS/c1-15(16-8-6-5-7-9-16)14-19(25-27(26)20(2,3)4)17-10-12-18(13-11-17)21(22,23)24/h5-13,19,25H,1,14H2,2-4H3/t19-,27+/m0/s1
InChIKeyCLNWUCPWYLWYRA-UZTOHYMASA-N
MW395.49 g/mol
LogP5.90
Rot. Bonds6

About (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide (PubChem CID 12023405) has the molecular formula C21H24F3NOS and a molecular weight of 395.49 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
PubChem CID12023405
Molecular FormulaC21H24F3NOS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide
SMILESC=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H24F3NOS/c1-15(16-8-6-5-7-9-16)14-19(25-27(26)20(2,3)4)17-10-12-18(13-11-17)21(22,23)24/h5-13,19,25H,1,14H2,2-4H3/t19-,27+/m0/s1
InChIKeyCLNWUCPWYLWYRA-UZTOHYMASA-N
XLogP5.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide (CID 12023405) is (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide is C=C(C[C@H](N[S@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide?
The InChIKey is CLNWUCPWYLWYRA-UZTOHYMASA-N. The full InChI is InChI=1S/C21H24F3NOS/c1-15(16-8-6-5-7-9-16)14-19(25-27(26)20(2,3)4)17-10-12-18(13-11-17)21(22,23)24/h5-13,19,25H,1,14H2,2-4H3/t19-,27+/m0/s1.
What are the key properties of (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide has a molecular weight of 395.49 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-enyl]propane-2-sulfinamide is sourced from PubChem (CID 12023405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).