(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol

C29H27NO3S — CID 141308119

IUPAC(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
SMILESCS(=O)(=O)c1ccc([C@@H](O)C2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO3S/c1-34(32,33)26-19-17-22(18-20-26)28(31)27-21-30(27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31H,21H2,1H3/t27?,28-,30?/m1/s1
InChIKeyADNJQKGTNJBUNT-JJMYMTGCSA-N
MW469.61 g/mol
LogP4.80
Rot. Bonds7

About (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol

(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol (PubChem CID 141308119) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol.

Molecular Properties

Compound Name(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
PubChem CID141308119
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
SMILESCS(=O)(=O)c1ccc([C@@H](O)C2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO3S/c1-34(32,33)26-19-17-22(18-20-26)28(31)27-21-30(27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31H,21H2,1H3/t27?,28-,30?/m1/s1
InChIKeyADNJQKGTNJBUNT-JJMYMTGCSA-N
XLogP4.80
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-(benzhydrylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 56834515
(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 102410492
(1R,2S)-2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 102410493
(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propan-1-ol
CID 122659372
(1S,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol
CID 122659374
3-Fluoro-1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)propan-1-ol
CID 123646342
(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-(tritylamino)propan-1-ol
CID 141308110
(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]propan-1-ol
CID 141466489
(1R,2S)-2-[chloro-[(1R)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 141466491
(1R,2S)-2-[chloro-[(1S)-1-phenylethyl]amino]-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 141466492
(1R,2S)-3-fluoro-1-(4-methylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propan-1-ol
CID 141466493
2-(Benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 175048818

Frequently Asked Questions

What is the IUPAC name of (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol?
The IUPAC name of (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol (CID 141308119) is (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol.
What is the SMILES notation for (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol?
The canonical SMILES for (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol is CS(=O)(=O)c1ccc([C@@H](O)C2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol?
The InChIKey is ADNJQKGTNJBUNT-JJMYMTGCSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-34(32,33)26-19-17-22(18-20-26)28(31)27-21-30(27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-28,31H,21H2,1H3/t27?,28-,30?/m1/s1.
What are the key properties of (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol?
(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol has a molecular weight of 469.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol is sourced from PubChem (CID 141308119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).