(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol

C18H22FNO3S — CID 122659374

IUPAC(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol
SMILESC[C@@H](N[C@H](CF)[C@@H](O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C18H22FNO3S/c1-13(14-6-4-3-5-7-14)20-17(12-19)18(21)15-8-10-16(11-9-15)24(2,22)23/h3-11,13,17-18,20-21H,12H2,1-2H3/t13-,17-,18+/m1/s1
InChIKeyCYZQLYMSOASJLK-XWIAVFTESA-N
MW351.44 g/mol
LogP2.81
Rot. Bonds7

About (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol

(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol (PubChem CID 122659374) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol
PubChem CID122659374
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol
SMILESC[C@@H](N[C@H](CF)[C@@H](O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C18H22FNO3S/c1-13(14-6-4-3-5-7-14)20-17(12-19)18(21)15-8-10-16(11-9-15)24(2,22)23/h3-11,13,17-18,20-21H,12H2,1-2H3/t13-,17-,18+/m1/s1
InChIKeyCYZQLYMSOASJLK-XWIAVFTESA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol?
The IUPAC name of (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol (CID 122659374) is (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol.
What is the SMILES notation for (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol?
The canonical SMILES for (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol is C[C@@H](N[C@H](CF)[C@@H](O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol?
The InChIKey is CYZQLYMSOASJLK-XWIAVFTESA-N. The full InChI is InChI=1S/C18H22FNO3S/c1-13(14-6-4-3-5-7-14)20-17(12-19)18(21)15-8-10-16(11-9-15)24(2,22)23/h3-11,13,17-18,20-21H,12H2,1-2H3/t13-,17-,18+/m1/s1.
What are the key properties of (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol?
(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol has a molecular weight of 351.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol is sourced from PubChem (CID 122659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).