(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine

C23H22FNO2S — CID 56834414

IUPAC(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine
SMILESCS(=O)(=O)c1ccc([C@H]2[C@@H](CF)N2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-28(26,27)20-14-12-19(13-15-20)23-21(16-24)25(23)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23H,16H2,1H3/t21-,23+,25?/m1/s1
InChIKeyZHGXRYFKVFOFAA-CVZPSZOESA-N
MW395.50 g/mol
LogP4.57
Rot. Bonds6

About (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine

(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine (PubChem CID 56834414) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine.

Molecular Properties

Compound Name(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine
PubChem CID56834414
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine
SMILESCS(=O)(=O)c1ccc([C@H]2[C@@H](CF)N2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22FNO2S/c1-28(26,27)20-14-12-19(13-15-20)23-21(16-24)25(23)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23H,16H2,1H3/t21-,23+,25?/m1/s1
InChIKeyZHGXRYFKVFOFAA-CVZPSZOESA-N
XLogP4.57
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine?
The IUPAC name of (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine (CID 56834414) is (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine.
What is the SMILES notation for (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine?
The canonical SMILES for (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine is CS(=O)(=O)c1ccc([C@H]2[C@@H](CF)N2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine?
The InChIKey is ZHGXRYFKVFOFAA-CVZPSZOESA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-28(26,27)20-14-12-19(13-15-20)23-21(16-24)25(23)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21-23H,16H2,1H3/t21-,23+,25?/m1/s1.
What are the key properties of (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine?
(2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine has a molecular weight of 395.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzhydryl-2-(fluoromethyl)-3-(4-methylsulfonylphenyl)aziridine is sourced from PubChem (CID 56834414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).