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

C29H28FNO3S — CID 141308110

IUPAC(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28FNO3S/c1-35(33,34)26-19-17-22(18-20-26)28(32)27(21-30)31-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31-32H,21H2,1H3/t27-,28-/m1/s1
InChIKeyMSDZODWZEMMYIF-VSGBNLITSA-N
MW489.61 g/mol
LogP5.04
Rot. Bonds9

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

(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol (PubChem CID 141308110) has the molecular formula C29H28FNO3S and a molecular weight of 489.61 g/mol. Its IUPAC name is (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol
PubChem CID141308110
Molecular FormulaC29H28FNO3S
Molecular Weight489.61 g/mol
Exact Mass489.18
IUPAC Name(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28FNO3S/c1-35(33,34)26-19-17-22(18-20-26)28(32)27(21-30)31-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31-32H,21H2,1H3/t27-,28-/m1/s1
InChIKeyMSDZODWZEMMYIF-VSGBNLITSA-N
XLogP5.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 44522745
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CID 2975063
2-{[4-(Methylthio)benzyl]amino}-1-phenylethanol hydrochloride
CID 2984278
(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
[(4S)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 138981023
[(4S,5E)-3,3-difluoro-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-6-phenylhexa-1,5-dien-2-yl] 4-methylbenzenesulfonate
CID 138981026
Benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylsulphonyl-
CID 13337386
(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 102410492
2-{[4-(Methylsulfanyl)benzyl]amino}-1-phenylpropan-1-ol
CID 2975064
2-{[4-(Methylsulfanyl)benzyl]amino}-1-phenylethanol
CID 2984279
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
(1R,2S)-2-(ethylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 57957599

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol?
The IUPAC name of (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol (CID 141308110) is (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol.
What is the SMILES notation for (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol?
The canonical SMILES for (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol?
The InChIKey is MSDZODWZEMMYIF-VSGBNLITSA-N. The full InChI is InChI=1S/C29H28FNO3S/c1-35(33,34)26-19-17-22(18-20-26)28(32)27(21-30)31-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31-32H,21H2,1H3/t27-,28-/m1/s1.
What are the key properties of (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol?
(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol has a molecular weight of 489.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol is sourced from PubChem (CID 141308110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).