1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone

C18H19NO3S — CID 10806250

IUPAC1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone
SMILESCC(=O)C1(C)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-13-9-11-16(12-10-13)23(21,22)19-17(18(19,3)14(2)20)15-7-5-4-6-8-15/h4-12,17H,1-3H3
InChIKeyCBTMWJVWYIKCKJ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.09
Rot. Bonds4

About 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone

1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone (PubChem CID 10806250) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone
PubChem CID10806250
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone
SMILESCC(=O)C1(C)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-13-9-11-16(12-10-13)23(21,22)19-17(18(19,3)14(2)20)15-7-5-4-6-8-15/h4-12,17H,1-3H3
InChIKeyCBTMWJVWYIKCKJ-UHFFFAOYSA-N
XLogP3.09
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.09
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

1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747367
2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359256
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-5-phenylpentanamide
CID 118398443

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone?
The IUPAC name of 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone (CID 10806250) is 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone?
The canonical SMILES for 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone is CC(=O)C1(C)C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone?
The InChIKey is CBTMWJVWYIKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-9-11-16(12-10-13)23(21,22)19-17(18(19,3)14(2)20)15-7-5-4-6-8-15/h4-12,17H,1-3H3.
What are the key properties of 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone?
1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone has a molecular weight of 329.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone is sourced from PubChem (CID 10806250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).