1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone

C₁₅H₁₅NO₃SCAS 221615-75-4289.35 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₅H₁₅NO₃S
Molar mass: 289.35 g/mol
Exact mass: 289.0773 Da
logP: 2.22Crippen estimate
Polar surface area: 64.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation98.1% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P501

Identifiers

CAS number

221615-75-4

SMILES

Cc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cn1

InChIKey

YBFHILNBYXCJKD-UHFFFAOYSA-N

InChI

InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3

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Names and synonyms

4 names

Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-
1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone
2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)-ethan-1-one
1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

Work with 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Bromo-4'-(methylsulfonyl)acetophenone50413-24-648 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-648 % similar 1-[4-(Methylsulfonyl)phenyl]ethanone10297-73-142 % similar 1-(6-Methyl-3-pyridinyl)ethanone36357-38-742 % similar Etoricoxib202409-33-442 % similar 6-Methylpyridine-3-carboxylic acid3222-47-741 % similar 4-(Methylsulfonyl)benzoic acid4052-30-641 % similar Ethyl 6-methylnicotinate21684-59-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Adrafinil63547-13-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook