methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

C18H19NO4S — CID 10783719

IUPACmethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(17(20)23-3)18(19,2)14-7-5-4-6-8-14/h4-12,16H,1-3H3/t16-,18+,19?/m1/s1
InChIKeyQGYHKQXCADCXMM-FAZYOCGDSA-N
MW345.42 g/mol
LogP2.46
Rot. Bonds4

About methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate

methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 10783719) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID10783719
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(17(20)23-3)18(19,2)14-7-5-4-6-8-14/h4-12,16H,1-3H3/t16-,18+,19?/m1/s1
InChIKeyQGYHKQXCADCXMM-FAZYOCGDSA-N
XLogP2.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 10783719) is methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is COC(=O)[C@H]1N(S(=O)(=O)c2ccc(C)cc2)[C@@]1(C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is QGYHKQXCADCXMM-FAZYOCGDSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(17(20)23-3)18(19,2)14-7-5-4-6-8-14/h4-12,16H,1-3H3/t16-,18+,19?/m1/s1.
What are the key properties of methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10783719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).