methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C12H15NO4S — CID 10849577

IUPACmethyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-8-4-6-10(7-5-8)18(15,16)13-9(2)11(13)12(14)17-3/h4-7,9,11H,1-3H3
InChIKeyAUSPXLFTTYMHHZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 10849577) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID10849577
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO4S/c1-8-4-6-10(7-5-8)18(15,16)13-9(2)11(13)12(14)17-3/h4-7,9,11H,1-3H3
InChIKeyAUSPXLFTTYMHHZ-UHFFFAOYSA-N
XLogP0.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.93
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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Related Compounds

[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
CID 86589674
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 10861848

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 10849577) is methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is COC(=O)C1C(C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is AUSPXLFTTYMHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-4-6-10(7-5-8)18(15,16)13-9(2)11(13)12(14)17-3/h4-7,9,11H,1-3H3.
What are the key properties of methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 10849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).