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

C18H19NO3S — CID 134883970

IUPAC[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCCC1C(C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-16-17(18(20)14-7-5-4-6-8-14)19(16)23(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3
InChIKeyUZKRXZOSPHCUKY-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.03
Rot. Bonds5

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

[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (PubChem CID 134883970) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
PubChem CID134883970
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
SMILESCCC1C(C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-16-17(18(20)14-7-5-4-6-8-14)19(16)23(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3
InChIKeyUZKRXZOSPHCUKY-UHFFFAOYSA-N
XLogP3.03
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.03
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-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 59234815
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone (CID 134883970) is [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is CCC1C(C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
The InChIKey is UZKRXZOSPHCUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-16-17(18(20)14-7-5-4-6-8-14)19(16)23(21,22)15-11-9-13(2)10-12-15/h4-12,16-17H,3H2,1-2H3.
What are the key properties of [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone?
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone has a molecular weight of 329.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 134883970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).