2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine

C16H17NO2S — CID 2755305

IUPAC2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
SMILESCc1ccc(S(=O)(=O)N2C(C)C2c2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-12-8-10-15(11-9-12)20(18,19)17-13(2)16(17)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3
InChIKeyVFDVJMZURMPFOQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.13
Rot. Bonds3

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

2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine (PubChem CID 2755305) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
PubChem CID2755305
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
SMILESCc1ccc(S(=O)(=O)N2C(C)C2c2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c1-12-8-10-15(11-9-12)20(18,19)17-13(2)16(17)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3
InChIKeyVFDVJMZURMPFOQ-UHFFFAOYSA-N
XLogP3.13
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine (CID 2755305) is 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine is Cc1ccc(S(=O)(=O)N2C(C)C2c2ccccc2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
The InChIKey is VFDVJMZURMPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-12-8-10-15(11-9-12)20(18,19)17-13(2)16(17)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine?
2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine has a molecular weight of 287.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine is sourced from PubChem (CID 2755305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).