3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol

C18H22FNO3S — CID 123646342

IUPAC3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol
SMILESCC(NC(CF)C(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
InChIKeyCYZQLYMSOASJLK-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.81
Rot. Bonds7

About 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol

3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol (PubChem CID 123646342) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol.

Molecular Properties

Compound Name3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol
PubChem CID123646342
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol
SMILESCC(NC(CF)C(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
InChIKeyCYZQLYMSOASJLK-UHFFFAOYSA-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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Related Compounds

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Suloctidil (USAN/INN)
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(1S,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
CID 9884251
2-[1-(4-Phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522745
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-N,N-di(propan-2-yl)benzenesulfonamide;hydrochloride
CID 44522776
2-{[4-(Methylthio)benzyl]amino}-1-phenyl-1-propanol hydrochloride
CID 2975063
2-{[4-(Methylthio)benzyl]amino}-1-phenylethanol hydrochloride
CID 2984278
Benzenemethanol, alpha-(1-(butylamino)ethyl)-4-((1-methylethyl)thio)-, hydrochloride
CID 3041714
Benzenemethanol, 4-((1-methylethyl)thio)-alpha-(1-((1-methylpropyl)amino)ethyl)-, hydrochloride
CID 3041716
Benzenemethanol, 4-(methylthio)-alpha-(1-(octylamino)ethyl)-, hydrochloride
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CID 3041722

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol?
The IUPAC name of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol (CID 123646342) is 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol.
What is the SMILES notation for 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol?
The canonical SMILES for 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol is CC(NC(CF)C(O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol?
The InChIKey is CYZQLYMSOASJLK-UHFFFAOYSA-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.
What are the key properties of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol?
3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)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 3-fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol is sourced from PubChem (CID 123646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).