methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

C18H16F3NO3S — CID 100991717

IUPACmethyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16F3NO3S/c1-11-3-9-14(10-4-11)26(24)22-15(16(22)17(23)25-2)12-5-7-13(8-6-12)18(19,20)21/h3-10,15-16H,1-2H3/t15-,16+,22?,26?/m1/s1
InChIKeyYPTXPYIVIFWNQK-CRSMNMDLSA-N
MW383.39 g/mol
LogP3.63
Rot. Bonds4

About methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (PubChem CID 100991717) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
PubChem CID100991717
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Namemethyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16F3NO3S/c1-11-3-9-14(10-4-11)26(24)22-15(16(22)17(23)25-2)12-5-7-13(8-6-12)18(19,20)21/h3-10,15-16H,1-2H3/t15-,16+,22?,26?/m1/s1
InChIKeyYPTXPYIVIFWNQK-CRSMNMDLSA-N
XLogP3.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.63
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

Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991714
Ethyl 1-benzyl-2-fluoro-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 101520613
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788
methyl (2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 135077713
Diethyl 1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2,2-dicarboxylate
CID 138967364
methyl (2R)-3-(cyclohexen-1-yl)-2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 176425711
(2S,3S)-(+)-N-(p-toluenesulfinyl)-2-carbomethoxy-3-phenylaziridine
CID 10245181
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
CID 10470972

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (CID 100991717) is methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The InChIKey is YPTXPYIVIFWNQK-CRSMNMDLSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-11-3-9-14(10-4-11)26(24)22-15(16(22)17(23)25-2)12-5-7-13(8-6-12)18(19,20)21/h3-10,15-16H,1-2H3/t15-,16+,22?,26?/m1/s1.
What are the key properties of methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate has a molecular weight of 383.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 100991717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).