1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone

C14H15NO4S — CID 82165506

IUPAC1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1
InChIInChI=1S/C14H15NO4S/c1-9-14(11(3)19-15-9)8-20(17,18)13-6-4-12(5-7-13)10(2)16/h4-7H,8H2,1-3H3
InChIKeyDSZUUMPGJCRLNJ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.47
Rot. Bonds4

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone (PubChem CID 82165506) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
PubChem CID82165506
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1
InChIInChI=1S/C14H15NO4S/c1-9-14(11(3)19-15-9)8-20(17,18)13-6-4-12(5-7-13)10(2)16/h4-7H,8H2,1-3H3
InChIKeyDSZUUMPGJCRLNJ-UHFFFAOYSA-N
XLogP2.47
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
1-(4-acetylphenyl)sulfonyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 55621390
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55641872
1-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]ethanone
CID 117052461
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
CID 82180799
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2087848
N-(4-ethylsulfonylphenyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 42021822
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-N,N-di(propan-2-yl)acetamide
CID 86923030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone (CID 82165506) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone?
The InChIKey is DSZUUMPGJCRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9-14(11(3)19-15-9)8-20(17,18)13-6-4-12(5-7-13)10(2)16/h4-7H,8H2,1-3H3.
What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone?
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone has a molecular weight of 293.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone is sourced from PubChem (CID 82165506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).