1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone

C17H17NO3S — CID 175343889

IUPAC1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc(C2CN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-22(20,21)15-9-7-14(8-10-15)16-12-18(16)17(19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3
InChIKeyVSOVEOONNOUZEE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.22
Rot. Bonds4

About 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone

1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone (PubChem CID 175343889) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
PubChem CID175343889
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
SMILESCS(=O)(=O)c1ccc(C2CN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-22(20,21)15-9-7-14(8-10-15)16-12-18(16)17(19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3
InChIKeyVSOVEOONNOUZEE-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
1-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 155507799
1-(2-methyl-5-phenyl-1,3-oxazolidin-3-yl)-2-phenylethanone
CID 110740541
1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 9188175
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
1-[3-(4-methylphenoxy)azetidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 118776593
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 133109698
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97459058
1-[2-(4-methylsulfonylphenyl)acetyl]-4-propan-2-ylpiperazine-2-carboxamide
CID 175656351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone (CID 175343889) is 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone is CS(=O)(=O)c1ccc(C2CN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone?
The InChIKey is VSOVEOONNOUZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22(20,21)15-9-7-14(8-10-15)16-12-18(16)17(19)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3.
What are the key properties of 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone?
1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone has a molecular weight of 315.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone is sourced from PubChem (CID 175343889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).