1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone

C23H25NO4S — CID 58144613

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
SMILESCc1cc(-c2ncco2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H25NO4S/c1-16-13-20(22-24-11-12-28-22)10-9-19(16)14-21(25)18-7-5-17(6-8-18)15-29(26,27)23(2,3)4/h5-13H,14-15H2,1-4H3
InChIKeyLEWBQSXKXJDJDC-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone (PubChem CID 58144613) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
PubChem CID58144613
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone
SMILESCc1cc(-c2ncco2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H25NO4S/c1-16-13-20(22-24-11-12-28-22)10-9-19(16)14-21(25)18-7-5-17(6-8-18)15-29(26,27)23(2,3)4/h5-13H,14-15H2,1-4H3
InChIKeyLEWBQSXKXJDJDC-UHFFFAOYSA-N
XLogP4.79
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone (CID 58144613) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone is Cc1cc(-c2ncco2)ccc1CC(=O)c1ccc(CS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone?
The InChIKey is LEWBQSXKXJDJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-16-13-20(22-24-11-12-28-22)10-9-19(16)14-21(25)18-7-5-17(6-8-18)15-29(26,27)23(2,3)4/h5-13H,14-15H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone has a molecular weight of 411.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]ethanone is sourced from PubChem (CID 58144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).