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

C17H20FNO3S — CID 102410493

IUPAC(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NCc2ccccc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyXPTZVPQAQFVCBE-IAGOWNOFSA-N
MW337.42 g/mol
LogP2.25
Rot. Bonds7

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

(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 102410493) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID102410493
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Name(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NCc2ccccc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyXPTZVPQAQFVCBE-IAGOWNOFSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (CID 102410493) is (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NCc2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is XPTZVPQAQFVCBE-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 337.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 102410493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).