1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone

C12H15NO4S — CID 175042279

IUPAC1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone
SMILESCC(=O)N1CC1C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(14)13-7-11(13)12(15)9-3-5-10(6-4-9)18(2,16)17/h3-6,11-12,15H,7H2,1-2H3
InChIKeyARPGTQZFNJXULY-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.35
Rot. Bonds3

About 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone

1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone (PubChem CID 175042279) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone
PubChem CID175042279
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone
SMILESCC(=O)N1CC1C(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(14)13-7-11(13)12(15)9-3-5-10(6-4-9)18(2,16)17/h3-6,11-12,15H,7H2,1-2H3
InChIKeyARPGTQZFNJXULY-UHFFFAOYSA-N
XLogP0.35
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(R)-(4-methylsulfonylphenyl)-(1-tritylaziridin-2-yl)methanol
CID 141308119
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
5-(4-methylsulfonylphenyl)heptan-2-one
CID 83926296
N-[1-(4-methylsulfonylphenyl)ethyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 75418181
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893

Frequently Asked Questions

What is the IUPAC name of 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone?
The IUPAC name of 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone (CID 175042279) is 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone?
The canonical SMILES for 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone is CC(=O)N1CC1C(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone?
The InChIKey is ARPGTQZFNJXULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(14)13-7-11(13)12(15)9-3-5-10(6-4-9)18(2,16)17/h3-6,11-12,15H,7H2,1-2H3.
What are the key properties of 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone?
1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone has a molecular weight of 269.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[hydroxy-(4-methylsulfonylphenyl)methyl]aziridin-1-yl]ethanone is sourced from PubChem (CID 175042279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).