[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

C17H17NO3S — CID 86089964

IUPAC[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(20,21)18-13(2)16(18)17(19)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3
InChIKeyRRTVAAVGPASQLN-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.64
Rot. Bonds4

About [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone

[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (PubChem CID 86089964) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
PubChem CID86089964
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C(C)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(20,21)18-13(2)16(18)17(19)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3
InChIKeyRRTVAAVGPASQLN-UHFFFAOYSA-N
XLogP2.64
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.64
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

[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
diethyl 2-[[3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carbonyl]amino]propanedioate
CID 4987233
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (CID 86089964) is [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C(C)C2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The InChIKey is RRTVAAVGPASQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-8-10-15(11-9-12)22(20,21)18-13(2)16(18)17(19)14-6-4-3-5-7-14/h3-11,13,16H,1-2H3.
What are the key properties of [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone has a molecular weight of 315.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 86089964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).