(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine

C17H16F3NO2S2 — CID 102099212

IUPAC(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C17H16F3NO2S2/c1-12-7-9-14(10-8-12)25(22,23)21-15(16(21)17(18,19)20)11-24-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-,21?/m0/s1
InChIKeyOMYRFWXFRBASEN-MBFMUOJQSA-N
MW387.45 g/mol
LogP4.09
Rot. Bonds5

About (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine

(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine (PubChem CID 102099212) has the molecular formula C17H16F3NO2S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine.

Molecular Properties

Compound Name(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine
PubChem CID102099212
Molecular FormulaC17H16F3NO2S2
Molecular Weight387.45 g/mol
Exact Mass387.06
IUPAC Name(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)[C@@H]2CSc2ccccc2)cc1
InChIInChI=1S/C17H16F3NO2S2/c1-12-7-9-14(10-8-12)25(22,23)21-15(16(21)17(18,19)20)11-24-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-,21?/m0/s1
InChIKeyOMYRFWXFRBASEN-MBFMUOJQSA-N
XLogP4.09
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.09
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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Related Compounds

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
CID 75529929
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815
(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
CID 102332795
(1S,5R)-6-(4-methylphenyl)sulfonyl-3,3-diphenyl-6-aza-3-silabicyclo[3.1.0]hexane
CID 101095697
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine?
The IUPAC name of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine (CID 102099212) is (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine.
What is the SMILES notation for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine?
The canonical SMILES for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine is Cc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)[C@@H]2CSc2ccccc2)cc1.
What is the InChIKey of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine?
The InChIKey is OMYRFWXFRBASEN-MBFMUOJQSA-N. The full InChI is InChI=1S/C17H16F3NO2S2/c1-12-7-9-14(10-8-12)25(22,23)21-15(16(21)17(18,19)20)11-24-13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-,21?/m0/s1.
What are the key properties of (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine?
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine has a molecular weight of 387.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine is sourced from PubChem (CID 102099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).