(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

C23H24FNO3S — CID 56834515

IUPAC(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24FNO3S/c1-29(27,28)20-14-12-19(13-15-20)23(26)21(16-24)25-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23,25-26H,16H2,1H3/t21-,23-/m1/s1
InChIKeyWMVJNCJXAJLJIJ-FYYLOGMGSA-N
MW413.51 g/mol
LogP3.84
Rot. Bonds8

About (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 56834515) has the molecular formula C23H24FNO3S and a molecular weight of 413.51 g/mol. Its IUPAC name is (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID56834515
Molecular FormulaC23H24FNO3S
Molecular Weight413.51 g/mol
Exact Mass413.15
IUPAC Name(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24FNO3S/c1-29(27,28)20-14-12-19(13-15-20)23(26)21(16-24)25-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23,25-26H,16H2,1H3/t21-,23-/m1/s1
InChIKeyWMVJNCJXAJLJIJ-FYYLOGMGSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (CID 56834515) is (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is WMVJNCJXAJLJIJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H24FNO3S/c1-29(27,28)20-14-12-19(13-15-20)23(26)21(16-24)25-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23,25-26H,16H2,1H3/t21-,23-/m1/s1.
What are the key properties of (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 413.51 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 56834515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).