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

C18H19NO4S — CID 10904086

IUPACmethyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(14-7-5-4-6-8-14)18(19,2)17(20)23-3/h4-12,16H,1-3H3/t16-,18+,19?/m0/s1
InChIKeyAIYLUDGDLPOMDO-CXEJCQMISA-N
MW345.42 g/mol
LogP2.67
Rot. Bonds4

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

methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (PubChem CID 10904086) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
PubChem CID10904086
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(14-7-5-4-6-8-14)18(19,2)17(20)23-3/h4-12,16H,1-3H3/t16-,18+,19?/m0/s1
InChIKeyAIYLUDGDLPOMDO-CXEJCQMISA-N
XLogP2.67
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 ≤ 52.67
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 (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate (CID 10904086) is methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is COC(=O)[C@@]1(C)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
The InChIKey is AIYLUDGDLPOMDO-CXEJCQMISA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-9-11-15(12-10-13)24(21,22)19-16(14-7-5-4-6-8-14)18(19,2)17(20)23-3/h4-12,16H,1-3H3/t16-,18+,19?/m0/s1.
What are the key properties of methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate?
methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10904086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).